(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid

C15H27N3O6S — CID 14136481

IUPAC(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1
InChIKeyWDPVNDRNBJNETA-JBLDHEPKSA-N
MW377.46 g/mol
LogP-0.40
Rot. Bonds12

About (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid

(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 14136481) has the molecular formula C15H27N3O6S and a molecular weight of 377.46 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
PubChem CID14136481
Molecular FormulaC15H27N3O6S
Molecular Weight377.46 g/mol
Exact Mass377.16
IUPAC Name(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1
InChIKeyWDPVNDRNBJNETA-JBLDHEPKSA-N
XLogP-0.40
TPSA158.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid with MolForge

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Related Compounds

delta-(L-alpha-Aminoadipoyl)-L-cysteinyl-glycine
CID 4369448
N-((5S)-5-amino-5-carboxypentanoyl)-L-cysteinyl-D-valine
CID 448130
Ac-Leu-Leu-Norleucinol
CID 446403
N-acetylcysteine lysinate
CID 9883132
Valyllysine
CID 168058
Lysyl-Leucine
CID 7016103
Lys-Cys-Lys
CID 444413
Lys-Val-Lys
CID 448140
Lys-Ile
CID 7010499
Leucylcysteine
CID 18218221
(S)-1-[(S)-2-((2S,3S)-2-Mercapto-3-methyl-pentanoylamino)-3-methyl-butyryl]-pyrrolidine-2-carboxylic acid
CID 44273312
(S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methyl-butyrylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid
CID 22857531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid (CID 14136481) is (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid is CC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
The InChIKey is WDPVNDRNBJNETA-JBLDHEPKSA-N. The full InChI is InChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid?
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 377.46 g/mol, XLogP of -0.40, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 14136481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).