(2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid

C7H14N4O4 — CID 54291567

IUPAC(2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid
SMILESCN(N=O)C(=O)C(N)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H14N4O4/c1-11(10-15)6(12)4(8)2-3-5(9)7(13)14/h4-5H,2-3,8-9H2,1H3,(H,13,14)/t4?,5-/m0/s1
InChIKeyRXVYMNJMOQSKGH-AKGZTFGVSA-N
MW218.21 g/mol
LogP-1.35
Rot. Bonds6

About (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid

(2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid (PubChem CID 54291567) has the molecular formula C7H14N4O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid
PubChem CID54291567
Molecular FormulaC7H14N4O4
Molecular Weight218.21 g/mol
Exact Mass218.10
IUPAC Name(2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid
SMILESCN(N=O)C(=O)C(N)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H14N4O4/c1-11(10-15)6(12)4(8)2-3-5(9)7(13)14/h4-5H,2-3,8-9H2,1H3,(H,13,14)/t4?,5-/m0/s1
InChIKeyRXVYMNJMOQSKGH-AKGZTFGVSA-N
XLogP-1.35
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid
CID 137348989
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2S)-2-amino-5-(diaminomethylideneamino)-5-hydroxypentanoic acid
CID 71448989
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
2-amino-6-(dimethylamino)hexanoic acid;ethane
CID 177245948
2,5-diaminohept-6-enoic acid
CID 19865707
2-aminobutanoic acid;sulfane
CID 162128083

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid?
The IUPAC name of (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid (CID 54291567) is (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid is CN(N=O)C(=O)C(N)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid?
The InChIKey is RXVYMNJMOQSKGH-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H14N4O4/c1-11(10-15)6(12)4(8)2-3-5(9)7(13)14/h4-5H,2-3,8-9H2,1H3,(H,13,14)/t4?,5-/m0/s1.
What are the key properties of (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid?
(2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid has a molecular weight of 218.21 g/mol, XLogP of -1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-6-[methyl(nitroso)amino]-6-oxohexanoic acid is sourced from PubChem (CID 54291567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).