(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid

C13H20N2O4S — CID 107826865

IUPAC(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
SMILESCc1cc(C(C)NC(=O)N[C@H](CCO)C(=O)O)c(C)s1
InChIInChI=1S/C13H20N2O4S/c1-7-6-10(9(3)20-7)8(2)14-13(19)15-11(4-5-16)12(17)18/h6,8,11,16H,4-5H2,1-3H3,(H,17,18)(H2,14,15,19)/t8?,11-/m1/s1
InChIKeyKMZQJPFKLOXADN-QHDYGNBISA-N
MW300.38 g/mol
LogP1.56
Rot. Bonds6

About (2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid

(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107826865) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
PubChem CID107826865
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
SMILESCc1cc(C(C)NC(=O)N[C@H](CCO)C(=O)O)c(C)s1
InChIInChI=1S/C13H20N2O4S/c1-7-6-10(9(3)20-7)8(2)14-13(19)15-11(4-5-16)12(17)18/h6,8,11,16H,4-5H2,1-3H3,(H,17,18)(H2,14,15,19)/t8?,11-/m1/s1
InChIKeyKMZQJPFKLOXADN-QHDYGNBISA-N
XLogP1.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]pentanoic acid
CID 107566505
(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826866
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895795
4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 61244988
N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]ethyl]-2-methylpropanamide
CID 86931458
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774
(2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid
CID 107826832
(2S)-4-hydroxy-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylcarbamoylamino]butanoic acid
CID 114182493
2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569421
(2R)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933846
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438204

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid (CID 107826865) is (2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid is Cc1cc(C(C)NC(=O)N[C@H](CCO)C(=O)O)c(C)s1.
What is the InChIKey of (2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is KMZQJPFKLOXADN-QHDYGNBISA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-7-6-10(9(3)20-7)8(2)14-13(19)15-11(4-5-16)12(17)18/h6,8,11,16H,4-5H2,1-3H3,(H,17,18)(H2,14,15,19)/t8?,11-/m1/s1.
What are the key properties of (2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid?
(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107826865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).