(2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid

C13H19NO3S — CID 91644897

IUPAC(2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(C)c1ccsc1)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-4-8(2)11(13(16)17)14-12(15)9(3)10-5-6-18-7-10/h5-9,11H,4H2,1-3H3,(H,14,15)(H,16,17)/t8-,9?,11-/m0/s1
InChIKeySQCCWXPBDQJYQE-QCZWPSDZSA-N
MW269.37 g/mol
LogP2.47
Rot. Bonds6

About (2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid (PubChem CID 91644897) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid
PubChem CID91644897
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(C)c1ccsc1)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-4-8(2)11(13(16)17)14-12(15)9(3)10-5-6-18-7-10/h5-9,11H,4H2,1-3H3,(H,14,15)(H,16,17)/t8-,9?,11-/m0/s1
InChIKeySQCCWXPBDQJYQE-QCZWPSDZSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-thiophen-3-ylpropanoic acid;hydrochloride
CID 67842901
(2S,3S)-2-amino-3-methyl-N-(1-thiophen-3-ylethyl)pentanamide
CID 62844569
methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62089111
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid
CID 119253075
N-(2-methylsulfonyl-1-phenylethyl)-2-thiophen-3-ylpropanamide
CID 75382281
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
2-methyl-1-thiophen-3-ylbutan-1-ol
CID 65099391
2,4-di(thiophen-3-yl)pentan-3-one
CID 67673002
3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 55127095
2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid
CID 120686644
(3R)-3-thiophen-3-ylbutan-2-one
CID 90139651

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid (CID 91644897) is (2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)C(C)c1ccsc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid?
The InChIKey is SQCCWXPBDQJYQE-QCZWPSDZSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-8(2)11(13(16)17)14-12(15)9(3)10-5-6-18-7-10/h5-9,11H,4H2,1-3H3,(H,14,15)(H,16,17)/t8-,9?,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid is sourced from PubChem (CID 91644897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).