(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid

C14H20N2O5 — CID 104966379

IUPAC(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid
SMILESCOc1ccc(C(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C14H20N2O5/c1-8(10-4-6-11(21-3)7-5-10)15-14(20)16-12(9(2)17)13(18)19/h4-9,12,17H,1-3H3,(H,18,19)(H2,15,16,20)/t8?,9-,12+/m1/s1
InChIKeySZQUGPKODVTZRY-IBMSWFNTSA-N
MW296.32 g/mol
LogP0.89
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid (PubChem CID 104966379) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid
PubChem CID104966379
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid
SMILESCOc1ccc(C(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C14H20N2O5/c1-8(10-4-6-11(21-3)7-5-10)15-14(20)16-12(9(2)17)13(18)19/h4-9,12,17H,1-3H3,(H,18,19)(H2,15,16,20)/t8?,9-,12+/m1/s1
InChIKeySZQUGPKODVTZRY-IBMSWFNTSA-N
XLogP0.89
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 104965687
3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 16772859
3-hydroxy-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 114159367
(2S,3R)-3-hydroxy-2-[2-(4-methoxyphenoxy)propanoylamino]butanoic acid
CID 104964890
1-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845
3-hydroxy-2-[2-(4-methoxyphenoxy)propanoylamino]butanoic acid
CID 43353625
4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498878
1-(methoxymethyl)-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108893562
1-(3,5-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108869400
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108914630
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid (CID 104966379) is (2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid is COc1ccc(C(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is SZQUGPKODVTZRY-IBMSWFNTSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-8(10-4-6-11(21-3)7-5-10)15-14(20)16-12(9(2)17)13(18)19/h4-9,12,17H,1-3H3,(H,18,19)(H2,15,16,20)/t8?,9-,12+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 104966379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).