2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid

C13H17NO4S2 — CID 122180362

IUPAC2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
SMILESCC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIInChI=1S/C13H17NO4S2/c1-8(2)12(13(18)20-7-11(16)17)14-10(15)6-9-4-3-5-19-9/h3-5,8,12H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyLEFKJZFEUFCKPD-LBPRGKRZSA-N
MW315.42 g/mol
LogP1.78
Rot. Bonds7

About 2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid

2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid (PubChem CID 122180362) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
PubChem CID122180362
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
SMILESCC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIInChI=1S/C13H17NO4S2/c1-8(2)12(13(18)20-7-11(16)17)14-10(15)6-9-4-3-5-19-9/h3-5,8,12H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyLEFKJZFEUFCKPD-LBPRGKRZSA-N
XLogP1.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid (CID 122180362) is 2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid is CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O.
What is the InChIKey of 2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid?
The InChIKey is LEFKJZFEUFCKPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-8(2)12(13(18)20-7-11(16)17)14-10(15)6-9-4-3-5-19-9/h3-5,8,12H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1.
What are the key properties of 2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid?
2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid has a molecular weight of 315.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid is sourced from PubChem (CID 122180362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).