(2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid

C14H19NO5 — CID 86699909

IUPAC(2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid
SMILESCc1ccc(CCOC(=O)N[C@@H](C(=O)O)[C@H](C)O)cc1
InChIInChI=1S/C14H19NO5/c1-9-3-5-11(6-4-9)7-8-20-14(19)15-12(10(2)16)13(17)18/h3-6,10,12,16H,7-8H2,1-2H3,(H,15,19)(H,17,18)/t10-,12+/m0/s1
InChIKeyUNSJMHDUQVMIEN-CMPLNLGQSA-N
MW281.31 g/mol
LogP1.10
Rot. Bonds6

About (2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid

(2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid (PubChem CID 86699909) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid
PubChem CID86699909
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid
SMILESCc1ccc(CCOC(=O)N[C@@H](C(=O)O)[C@H](C)O)cc1
InChIInChI=1S/C14H19NO5/c1-9-3-5-11(6-4-9)7-8-20-14(19)15-12(10(2)16)13(17)18/h3-6,10,12,16H,7-8H2,1-2H3,(H,15,19)(H,17,18)/t10-,12+/m0/s1
InChIKeyUNSJMHDUQVMIEN-CMPLNLGQSA-N
XLogP1.10
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 43235600
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
(2R,3S)-3-hydroxy-2-(pentoxycarbonylamino)butanoic acid
CID 86699907
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
CID 104965265
2-[[4-[3-(dihydroxyamino)oxypropyl]phenoxy]carbonylamino]-3-hydroxybutanoic acid
CID 89081388
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
(2S,3R)-2-[(2-benzylphenyl)methoxycarbonylamino]-3-hydroxybutanoic acid
CID 163210278
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43238806

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid (CID 86699909) is (2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid is Cc1ccc(CCOC(=O)N[C@@H](C(=O)O)[C@H](C)O)cc1.
What is the InChIKey of (2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid?
The InChIKey is UNSJMHDUQVMIEN-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9-3-5-11(6-4-9)7-8-20-14(19)15-12(10(2)16)13(17)18/h3-6,10,12,16H,7-8H2,1-2H3,(H,15,19)(H,17,18)/t10-,12+/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid?
(2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid is sourced from PubChem (CID 86699909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).