(2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid

C11H13Cl2NO3S — CID 146291406

IUPAC(2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(Cl)c(Cl)s1)C(=O)O
InChIInChI=1S/C11H13Cl2NO3S/c1-3-5(2)8(11(16)17)14-10(15)7-4-6(12)9(13)18-7/h4-5,8H,3H2,1-2H3,(H,14,15)(H,16,17)/t5-,8-/m0/s1
InChIKeyKTPPNOZBYXRHAS-XNCJUZBTSA-N
MW310.20 g/mol
LogP3.28
Rot. Bonds5

About (2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 146291406) has the molecular formula C11H13Cl2NO3S and a molecular weight of 310.20 g/mol. Its IUPAC name is (2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID146291406
Molecular FormulaC11H13Cl2NO3S
Molecular Weight310.20 g/mol
Exact Mass309.00
IUPAC Name(2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(Cl)c(Cl)s1)C(=O)O
InChIInChI=1S/C11H13Cl2NO3S/c1-3-5(2)8(11(16)17)14-10(15)7-4-6(12)9(13)18-7/h4-5,8H,3H2,1-2H3,(H,14,15)(H,16,17)/t5-,8-/m0/s1
InChIKeyKTPPNOZBYXRHAS-XNCJUZBTSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid (CID 146291406) is (2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc(Cl)c(Cl)s1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is KTPPNOZBYXRHAS-XNCJUZBTSA-N. The full InChI is InChI=1S/C11H13Cl2NO3S/c1-3-5(2)8(11(16)17)14-10(15)7-4-6(12)9(13)18-7/h4-5,8H,3H2,1-2H3,(H,14,15)(H,16,17)/t5-,8-/m0/s1.
What are the key properties of (2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 310.20 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 146291406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).