(2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid

C12H24N4O4S — CID 57142159

IUPAC(2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)C(CCCN)CSN=O)C(=O)O
InChIInChI=1S/C12H24N4O4S/c13-6-2-1-5-10(12(18)19)15-11(17)9(4-3-7-14)8-21-16-20/h9-10H,1-8,13-14H2,(H,15,17)(H,18,19)/t9?,10-/m0/s1
InChIKeyADJQHNCMTJZBQD-AXDSSHIGSA-N
MW320.42 g/mol
LogP0.45
Rot. Bonds13

About (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid (PubChem CID 57142159) has the molecular formula C12H24N4O4S and a molecular weight of 320.42 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid
PubChem CID57142159
Molecular FormulaC12H24N4O4S
Molecular Weight320.42 g/mol
Exact Mass320.15
IUPAC Name(2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)C(CCCN)CSN=O)C(=O)O
InChIInChI=1S/C12H24N4O4S/c13-6-2-1-5-10(12(18)19)15-11(17)9(4-3-7-14)8-21-16-20/h9-10H,1-8,13-14H2,(H,15,17)(H,18,19)/t9?,10-/m0/s1
InChIKeyADJQHNCMTJZBQD-AXDSSHIGSA-N
XLogP0.45
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid
CID 22805334
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-5-amino-2-(2-ethylhexanoylamino)pentanoic acid
CID 18606616
(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid
CID 54253759
(2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid
CID 175700271
(2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride
CID 11949492
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
(2S)-5-amino-2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]pentanoic acid
CID 175712617
(2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid
CID 59111182
6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid
CID 19900079

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid (CID 57142159) is (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)C(CCCN)CSN=O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid?
The InChIKey is ADJQHNCMTJZBQD-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N4O4S/c13-6-2-1-5-10(12(18)19)15-11(17)9(4-3-7-14)8-21-16-20/h9-10H,1-8,13-14H2,(H,15,17)(H,18,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid has a molecular weight of 320.42 g/mol, XLogP of 0.45, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 57142159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).