(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid

C14H20N2O4 — CID 104965833

IUPAC(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
SMILESCC(C)c1cccc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C14H20N2O4/c1-8(2)10-5-4-6-11(7-10)15-14(20)16-12(9(3)17)13(18)19/h4-9,12,17H,1-3H3,(H,18,19)(H2,15,16,20)/t9-,12+/m1/s1
InChIKeyICNLUTHOBAGXKB-SKDRFNHKSA-N
MW280.32 g/mol
LogP1.77
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid (PubChem CID 104965833) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
PubChem CID104965833
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
SMILESCC(C)c1cccc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C14H20N2O4/c1-8(2)10-5-4-6-11(7-10)15-14(20)16-12(9(3)17)13(18)19/h4-9,12,17H,1-3H3,(H,18,19)(H2,15,16,20)/t9-,12+/m1/s1
InChIKeyICNLUTHOBAGXKB-SKDRFNHKSA-N
XLogP1.77
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61196314
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710
3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 61196687
2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61181993
1-(1-cyclopropylethyl)-3-(3-propan-2-ylphenyl)urea
CID 47133190
4-methoxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 62480410
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 104965687
1-[(3-propan-2-ylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61196688

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid (CID 104965833) is (2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid is CC(C)c1cccc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The InChIKey is ICNLUTHOBAGXKB-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8(2)10-5-4-6-11(7-10)15-14(20)16-12(9(3)17)13(18)19/h4-9,12,17H,1-3H3,(H,18,19)(H2,15,16,20)/t9-,12+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 104965833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).