(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid

C9H16N4O6S — CID 10638501

IUPAC(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid
SMILESN[C@@H](CNC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C9H16N4O6S/c10-4(8(17)18)1-12-9(19)13-5(3-20)7(16)11-2-6(14)15/h4-5,20H,1-3,10H2,(H,11,16)(H,14,15)(H,17,18)(H2,12,13,19)/t4-,5-/m0/s1
InChIKeyKREVLFPFAQLLFO-WHFBIAKZSA-N
MW308.32 g/mol
LogP-2.80
Rot. Bonds8

About (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid

(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid (PubChem CID 10638501) has the molecular formula C9H16N4O6S and a molecular weight of 308.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid
PubChem CID10638501
Molecular FormulaC9H16N4O6S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid
SMILESN[C@@H](CNC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C9H16N4O6S/c10-4(8(17)18)1-12-9(19)13-5(3-20)7(16)11-2-6(14)15/h4-5,20H,1-3,10H2,(H,11,16)(H,14,15)(H,17,18)(H2,12,13,19)/t4-,5-/m0/s1
InChIKeyKREVLFPFAQLLFO-WHFBIAKZSA-N
XLogP-2.80
TPSA170.85 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.32
LogP ≤ 5-2.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid (CID 10638501) is (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid is N[C@@H](CNC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is KREVLFPFAQLLFO-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H16N4O6S/c10-4(8(17)18)1-12-9(19)13-5(3-20)7(16)11-2-6(14)15/h4-5,20H,1-3,10H2,(H,11,16)(H,14,15)(H,17,18)(H2,12,13,19)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid?
(2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 308.32 g/mol, XLogP of -2.80, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 10638501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).