(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid

C14H22N2O3S — CID 61475897

IUPAC(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NC(C)c1ccc(C)s1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-5-8(2)12(13(17)18)16-14(19)15-10(4)11-7-6-9(3)20-11/h6-8,10,12H,5H2,1-4H3,(H,17,18)(H2,15,16,19)/t8-,10?,12-/m0/s1
InChIKeyHSTQUXDSJAMSCN-HRCSQODNSA-N
MW298.41 g/mol
LogP2.92
Rot. Bonds6

About (2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 61475897) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID61475897
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NC(C)c1ccc(C)s1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-5-8(2)12(13(17)18)16-14(19)15-10(4)11-7-6-9(3)20-11/h6-8,10,12H,5H2,1-4H3,(H,17,18)(H2,15,16,19)/t8-,10?,12-/m0/s1
InChIKeyHSTQUXDSJAMSCN-HRCSQODNSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 61470581
3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65223596
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid
CID 62304220
2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 65300338
1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 86896043
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 61475694
(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
CID 61198650

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid (CID 61475897) is (2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)NC(C)c1ccc(C)s1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is HSTQUXDSJAMSCN-HRCSQODNSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-8(2)12(13(17)18)16-14(19)15-10(4)11-7-6-9(3)20-11/h6-8,10,12H,5H2,1-4H3,(H,17,18)(H2,15,16,19)/t8-,10?,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 61475897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).