(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

C8H14N2O5S — CID 87833943

IUPAC(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H14N2O5S/c1-4(12)9-6(3-16)7(13)10-5(2-11)8(14)15/h5-6,11,16H,2-3H2,1H3,(H,9,12)(H,10,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyQVXQIFHAKSMQHW-WDSKDSINSA-N
MW250.28 g/mol
LogP-2.02
Rot. Bonds6

About (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 87833943) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID87833943
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H14N2O5S/c1-4(12)9-6(3-16)7(13)10-5(2-11)8(14)15/h5-6,11,16H,2-3H2,1H3,(H,9,12)(H,10,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyQVXQIFHAKSMQHW-WDSKDSINSA-N
XLogP-2.02
TPSA115.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-2.02
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 (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (CID 87833943) is (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is QVXQIFHAKSMQHW-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14N2O5S/c1-4(12)9-6(3-16)7(13)10-5(2-11)8(14)15/h5-6,11,16H,2-3H2,1H3,(H,9,12)(H,10,13)(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 250.28 g/mol, XLogP of -2.02, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 87833943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).