(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

C7H13N3O4S — CID 54338059

IUPAC(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
SMILESNC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H13N3O4S/c8-3(1-5(9)11)6(12)10-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1
InChIKeyTWXZVVXRRRRSLT-IMJSIDKUSA-N
MW235.26 g/mol
LogP-2.31
Rot. Bonds6

About (2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 54338059) has the molecular formula C7H13N3O4S and a molecular weight of 235.26 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID54338059
Molecular FormulaC7H13N3O4S
Molecular Weight235.26 g/mol
Exact Mass235.06
IUPAC Name(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
SMILESNC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H13N3O4S/c8-3(1-5(9)11)6(12)10-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1
InChIKeyTWXZVVXRRRRSLT-IMJSIDKUSA-N
XLogP-2.31
TPSA135.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-2.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 (2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 54338059) is (2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is TWXZVVXRRRRSLT-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H13N3O4S/c8-3(1-5(9)11)6(12)10-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 235.26 g/mol, XLogP of -2.31, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 54338059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).