2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid

C13H19ClN2O3S — CID 61470581

IUPAC2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC(C)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C13H19ClN2O3S/c1-4-7(2)11(12(17)18)16-13(19)15-8(3)9-5-6-10(14)20-9/h5-8,11H,4H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyQBUNGJGVZDZCOC-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.26
Rot. Bonds6

About 2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid

2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid (PubChem CID 61470581) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid
PubChem CID61470581
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC(C)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C13H19ClN2O3S/c1-4-7(2)11(12(17)18)16-13(19)15-8(3)9-5-6-10(14)20-9/h5-8,11H,4H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyQBUNGJGVZDZCOC-UHFFFAOYSA-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

(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61475897
1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17217672
2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61470647
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61470760
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid
CID 107145690
methyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 115579886
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 131207227
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
(Z)-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylpent-2-enamide
CID 47028293
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
CID 95134193
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methoxy-5-methylphenyl)urea
CID 17181700
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid (CID 61470581) is 2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)NC(C)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The InChIKey is QBUNGJGVZDZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-4-7(2)11(12(17)18)16-13(19)15-8(3)9-5-6-10(14)20-9/h5-8,11H,4H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-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 2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61470581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).