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

C12H17ClN2O3S — CID 29295898

IUPAC(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C12H17ClN2O3S/c1-7(2)5-9(11(16)17)15-12(18)14-6-8-3-4-10(13)19-8/h3-4,7,9H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyQHUGUXBBXPVPOK-VIFPVBQESA-N
MW304.80 g/mol
LogP2.70
Rot. Bonds6

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

(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 29295898) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is (2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
PubChem CID29295898
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C12H17ClN2O3S/c1-7(2)5-9(11(16)17)15-12(18)14-6-8-3-4-10(13)19-8/h3-4,7,9H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyQHUGUXBBXPVPOK-VIFPVBQESA-N
XLogP2.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]pentanoic acid
CID 18071951
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-3-methoxypropanoic acid
CID 81082349
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61470760
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
N-[(5-chlorothiophen-2-yl)methyl]-2-hydroxypropanamide
CID 115140641
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
CID 106039755
4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82867015
(2R)-4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82874077
1-[(5-chlorothiophen-2-yl)methyl]-3-methoxyurea
CID 47229061
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106005543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid (CID 29295898) is (2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NCc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is QHUGUXBBXPVPOK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-7(2)5-9(11(16)17)15-12(18)14-6-8-3-4-10(13)19-8/h3-4,7,9H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 304.80 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 29295898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).