(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid

C22H37N5O6 — CID 70090788

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid
SMILESCCCc1ccc(CC[C@@H](NCCC(=O)O)C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H23NO4.C6H14N4O2/c1-2-3-12-4-6-13(7-5-12)8-9-14(16(20)21)17-11-10-15(18)19;7-4(5(11)12)2-1-3-10-6(8)9/h4-7,14,17H,2-3,8-11H2,1H3,(H,18,19)(H,20,21);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t14-;4-/m10/s1
InChIKeyZXWRQZIWDQBSBK-UBLHBHKYSA-N
MW467.57 g/mol
LogP0.54
Rot. Bonds15

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid (PubChem CID 70090788) has the molecular formula C22H37N5O6 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid
PubChem CID70090788
Molecular FormulaC22H37N5O6
Molecular Weight467.57 g/mol
Exact Mass467.27
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid
SMILESCCCc1ccc(CC[C@@H](NCCC(=O)O)C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H23NO4.C6H14N4O2/c1-2-3-12-4-6-13(7-5-12)8-9-14(16(20)21)17-11-10-15(18)19;7-4(5(11)12)2-1-3-10-6(8)9/h4-7,14,17H,2-3,8-11H2,1H3,(H,18,19)(H,20,21);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t14-;4-/m10/s1
InChIKeyZXWRQZIWDQBSBK-UBLHBHKYSA-N
XLogP0.54
TPSA214.35 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 50.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid
CID 70073749
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid
CID 87730100
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioic acid
CID 23618275
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
CID 3081032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid (CID 70090788) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid is CCCc1ccc(CC[C@@H](NCCC(=O)O)C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid?
The InChIKey is ZXWRQZIWDQBSBK-UBLHBHKYSA-N. The full InChI is InChI=1S/C16H23NO4.C6H14N4O2/c1-2-3-12-4-6-13(7-5-12)8-9-14(16(20)21)17-11-10-15(18)19;7-4(5(11)12)2-1-3-10-6(8)9/h4-7,14,17H,2-3,8-11H2,1H3,(H,18,19)(H,20,21);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t14-;4-/m10/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid has a molecular weight of 467.57 g/mol, XLogP of 0.54, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid is sourced from PubChem (CID 70090788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).