(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid

C5H7NO4S — CID 140823878

IUPAC(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid
SMILESO=CC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C5H7NO4S/c7-1-4(8)6-3(2-11)5(9)10/h1,3,11H,2H2,(H,6,8)(H,9,10)/t3-/m0/s1
InChIKeyIQEBFCVDAYHIGA-VKHMYHEASA-N
MW177.18 g/mol
LogP-1.32
Rot. Bonds4

About (2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid

(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid (PubChem CID 140823878) has the molecular formula C5H7NO4S and a molecular weight of 177.18 g/mol. Its IUPAC name is (2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid
PubChem CID140823878
Molecular FormulaC5H7NO4S
Molecular Weight177.18 g/mol
Exact Mass177.01
IUPAC Name(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid
SMILESO=CC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C5H7NO4S/c7-1-4(8)6-3(2-11)5(9)10/h1,3,11H,2H2,(H,6,8)(H,9,10)/t3-/m0/s1
InChIKeyIQEBFCVDAYHIGA-VKHMYHEASA-N
XLogP-1.32
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(but-2-enoylamino)-3-sulfanylpropanoic acid
CID 175605206
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2R)-2-[(2-hydroxyacetyl)amino]-3-sulfanylpropanoic acid
CID 87097577
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
(2S)-2-(ethenylamino)-3-sulfanylpropanoic acid
CID 87115082
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
CID 22342009
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
(2R)-2-(ethylcarbamoylamino)-3-sulfanylpropanoic acid
CID 23618356
(2S)-2-[[(Z)-2-aminoethenyl]amino]-3-sulfanylpropanoic acid
CID 149433548
(2R)-2-(prop-2-ynoylamino)-3-sulfanylpropanoic acid
CID 139939157
(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
CID 169435121

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid (CID 140823878) is (2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid is O=CC(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid?
The InChIKey is IQEBFCVDAYHIGA-VKHMYHEASA-N. The full InChI is InChI=1S/C5H7NO4S/c7-1-4(8)6-3(2-11)5(9)10/h1,3,11H,2H2,(H,6,8)(H,9,10)/t3-/m0/s1.
What are the key properties of (2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid?
(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid has a molecular weight of 177.18 g/mol, XLogP of -1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 140823878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).