1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid

C25H51N9O13 — CID 158220268

IUPAC1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid
SMILESCC(C)(N)C(=O)O.CN[C@@H](CC(=O)O)C(=O)O.CN[C@@H](CC(N)=O)C(=O)O.CN[C@@H](CCCN=C(N)N)C(=O)O.NC1(C(=O)O)CC1
InChIInChI=1S/C7H16N4O2.C5H10N2O3.C5H9NO4.C4H7NO2.C4H9NO2/c1-10-5(6(12)13)3-2-4-11-7(8)9;1-7-3(5(9)10)2-4(6)8;1-6-3(5(9)10)2-4(7)8;5-4(1-2-4)3(6)7;1-4(2,5)3(6)7/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11);3,7H,2H2,1H3,(H2,6,8)(H,9,10);3,6H,2H2,1H3,(H,7,8)(H,9,10);1-2,5H2,(H,6,7);5H2,1-2H3,(H,6,7)/t5-;2*3-;;/m000../s1
InChIKeyGDDRBNCOJFUBEN-AYDIHMNBSA-N
MW685.73 g/mol
LogP-4.25
Rot. Bonds16

About 1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid

1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid (PubChem CID 158220268) has the molecular formula C25H51N9O13 and a molecular weight of 685.73 g/mol. Its IUPAC name is 1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid.

Molecular Properties

Compound Name1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid
PubChem CID158220268
Molecular FormulaC25H51N9O13
Molecular Weight685.73 g/mol
Exact Mass685.36
IUPAC Name1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid
SMILESCC(C)(N)C(=O)O.CN[C@@H](CC(=O)O)C(=O)O.CN[C@@H](CC(N)=O)C(=O)O.CN[C@@H](CCCN=C(N)N)C(=O)O.NC1(C(=O)O)CC1
InChIInChI=1S/C7H16N4O2.C5H10N2O3.C5H9NO4.C4H7NO2.C4H9NO2/c1-10-5(6(12)13)3-2-4-11-7(8)9;1-7-3(5(9)10)2-4(6)8;1-6-3(5(9)10)2-4(7)8;5-4(1-2-4)3(6)7;1-4(2,5)3(6)7/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11);3,7H,2H2,1H3,(H2,6,8)(H,9,10);3,6H,2H2,1H3,(H,7,8)(H,9,10);1-2,5H2,(H,6,7);5H2,1-2H3,(H,6,7)/t5-;2*3-;;/m000../s1
InChIKeyGDDRBNCOJFUBEN-AYDIHMNBSA-N
XLogP-4.25
TPSA419.42 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.73
LogP ≤ 5-4.25
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 122517059
2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18247744
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18240959
2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]butanedioic acid
CID 18218990
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18255724
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18233396
4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18255705
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175772240

Frequently Asked Questions

What is the IUPAC name of 1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid?
The IUPAC name of 1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid (CID 158220268) is 1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid.
What is the SMILES notation for 1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid?
The canonical SMILES for 1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid is CC(C)(N)C(=O)O.CN[C@@H](CC(=O)O)C(=O)O.CN[C@@H](CC(N)=O)C(=O)O.CN[C@@H](CCCN=C(N)N)C(=O)O.NC1(C(=O)O)CC1.
What is the InChIKey of 1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid?
The InChIKey is GDDRBNCOJFUBEN-AYDIHMNBSA-N. The full InChI is InChI=1S/C7H16N4O2.C5H10N2O3.C5H9NO4.C4H7NO2.C4H9NO2/c1-10-5(6(12)13)3-2-4-11-7(8)9;1-7-3(5(9)10)2-4(6)8;1-6-3(5(9)10)2-4(7)8;5-4(1-2-4)3(6)7;1-4(2,5)3(6)7/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11);3,7H,2H2,1H3,(H2,6,8)(H,9,10);3,6H,2H2,1H3,(H,7,8)(H,9,10);1-2,5H2,(H,6,7);5H2,1-2H3,(H,6,7)/t5-;2*3-;;/m000../s1.
What are the key properties of 1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid?
1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid has a molecular weight of 685.73 g/mol, XLogP of -4.25, 16 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminocyclopropane-1-carboxylic acid;(2S)-4-amino-2-(methylamino)-4-oxobutanoic acid;2-amino-2-methylpropanoic acid;(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)butanedioic acid is sourced from PubChem (CID 158220268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).