(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid

C13H19ClN2O3S — CID 61470760

IUPAC(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC(C)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C13H19ClN2O3S/c1-7(2)6-9(12(17)18)16-13(19)15-8(3)10-4-5-11(14)20-10/h4-5,7-9H,6H2,1-3H3,(H,17,18)(H2,15,16,19)/t8?,9-/m0/s1
InChIKeyVZOQENCLZMUCFD-GKAPJAKFSA-N
MW318.83 g/mol
LogP3.26
Rot. Bonds6

About (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid

(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 61470760) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid
PubChem CID61470760
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC(C)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C13H19ClN2O3S/c1-7(2)6-9(12(17)18)16-13(19)15-8(3)10-4-5-11(14)20-10/h4-5,7-9H,6H2,1-3H3,(H,17,18)(H2,15,16,19)/t8?,9-/m0/s1
InChIKeyVZOQENCLZMUCFD-GKAPJAKFSA-N
XLogP3.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61470647
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid
CID 107145690
2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 61470581
(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 29295898
1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17217672
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 131207227
methyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 115579886
2-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 107903709
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-dihydroxybenzamide
CID 103749027
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-cyclobutylurea
CID 115617781
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]propanamide;hydrochloride
CID 119287389
(2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid (CID 61470760) is (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NC(C)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is VZOQENCLZMUCFD-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-7(2)6-9(12(17)18)16-13(19)15-8(3)10-4-5-11(14)20-10/h4-5,7-9H,6H2,1-3H3,(H,17,18)(H2,15,16,19)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid?
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 318.83 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61470760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).