1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate

C12H21N5O8 — CID 174478330

IUPAC1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate
SMILESNCC(=O)OC(=O)C(O)C(O)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C12H21N5O8/c13-4-6(18)24-10(22)7(19)8(20)11(23)25-9(21)5(14)2-1-3-17-12(15)16/h5,7-8,19-20H,1-4,13-14H2,(H4,15,16,17)/t5-,7?,8?/m0/s1
InChIKeyCVZHQZZBZKNKNJ-JADALISFSA-N
MW363.33 g/mol
LogP-4.81
Rot. Bonds9

About 1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate

1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate (PubChem CID 174478330) has the molecular formula C12H21N5O8 and a molecular weight of 363.33 g/mol. Its IUPAC name is 1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate
PubChem CID174478330
Molecular FormulaC12H21N5O8
Molecular Weight363.33 g/mol
Exact Mass363.14
IUPAC Name1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate
SMILESNCC(=O)OC(=O)C(O)C(O)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C12H21N5O8/c13-4-6(18)24-10(22)7(19)8(20)11(23)25-9(21)5(14)2-1-3-17-12(15)16/h5,7-8,19-20H,1-4,13-14H2,(H4,15,16,17)/t5-,7?,8?/m0/s1
InChIKeyCVZHQZZBZKNKNJ-JADALISFSA-N
XLogP-4.81
TPSA243.64 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500363.33
LogP ≤ 5-4.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-5-oxopentanoic acid
CID 57044405
(2S)-2-amino-4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-4-oxobutanoic acid
CID 57280496
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162085050
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate
CID 57060583
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] cyclopropanecarboxylate
CID 174904347
amino 2-amino-6-(diaminomethylideneamino)hexanoate
CID 174392232
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22328371
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 90331954
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate (CID 174478330) is 1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate is NCC(=O)OC(=O)C(O)C(O)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate?
The InChIKey is CVZHQZZBZKNKNJ-JADALISFSA-N. The full InChI is InChI=1S/C12H21N5O8/c13-4-6(18)24-10(22)7(19)8(20)11(23)25-9(21)5(14)2-1-3-17-12(15)16/h5,7-8,19-20H,1-4,13-14H2,(H4,15,16,17)/t5-,7?,8?/m0/s1.
What are the key properties of 1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate?
1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate has a molecular weight of 363.33 g/mol, XLogP of -4.81, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-aminoacetyl) 4-O-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 174478330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).