(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid

C14H20N2O4 — CID 106900426

IUPAC(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCCc1ccc(CNC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C14H20N2O4/c1-3-10-4-6-11(7-5-10)8-15-14(20)16-12(9(2)17)13(18)19/h4-7,9,12,17H,3,8H2,1-2H3,(H,18,19)(H2,15,16,20)/t9-,12+/m1/s1
InChIKeyFDBDBRYCCFLGEJ-SKDRFNHKSA-N
MW280.32 g/mol
LogP0.88
Rot. Bonds6

About (2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 106900426) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID106900426
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCCc1ccc(CNC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C14H20N2O4/c1-3-10-4-6-11(7-5-10)8-15-14(20)16-12(9(2)17)13(18)19/h4-7,9,12,17H,3,8H2,1-2H3,(H,18,19)(H2,15,16,20)/t9-,12+/m1/s1
InChIKeyFDBDBRYCCFLGEJ-SKDRFNHKSA-N
XLogP0.88
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
2-[(4-ethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61189704
(2S,3R)-2-(furan-3-ylmethylcarbamoylamino)-3-hydroxybutanoic acid
CID 104966633
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]butanoic acid
CID 106900448
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
3-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61200194
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid
CID 106900412
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 104965843
(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964479
2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61380462

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid (CID 106900426) is (2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid is CCc1ccc(CNC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1.
What is the InChIKey of (2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is FDBDBRYCCFLGEJ-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-10-4-6-11(7-5-10)8-15-14(20)16-12(9(2)17)13(18)19/h4-7,9,12,17H,3,8H2,1-2H3,(H,18,19)(H2,15,16,20)/t9-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 106900426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).