2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid

C18H19NO5 — CID 21079814

IUPAC2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCC(NC(=O)OCc1ccccc1)(C(=O)O)c1cccc(O)c1
InChIInChI=1S/C18H19NO5/c1-2-18(16(21)22,14-9-6-10-15(20)11-14)19-17(23)24-12-13-7-4-3-5-8-13/h3-11,20H,2,12H2,1H3,(H,19,23)(H,21,22)
InChIKeyFBQWNIQRHLQOMQ-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.01
Rot. Bonds6

About 2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid

2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 21079814) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID21079814
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCC(NC(=O)OCc1ccccc1)(C(=O)O)c1cccc(O)c1
InChIInChI=1S/C18H19NO5/c1-2-18(16(21)22,14-9-6-10-15(20)11-14)19-17(23)24-12-13-7-4-3-5-8-13/h3-11,20H,2,12H2,1H3,(H,19,23)(H,21,22)
InChIKeyFBQWNIQRHLQOMQ-UHFFFAOYSA-N
XLogP3.01
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70054991
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
2-amino-2-(3-hydroxyphenyl)butanoic acid
CID 21079809
2-[[2-(3-methoxyphenyl)acetyl]amino]-2-phenylbutanoic acid
CID 119201964
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
benzyl N-(anilino-fluoro-phenylmethyl)carbamate
CID 4591645
2-acetamido-2-(3-hydroxyphenyl)propanoic acid
CID 63702146
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701636

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid (CID 21079814) is 2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid is CCC(NC(=O)OCc1ccccc1)(C(=O)O)c1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is FBQWNIQRHLQOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-2-18(16(21)22,14-9-6-10-15(20)11-14)19-17(23)24-12-13-7-4-3-5-8-13/h3-11,20H,2,12H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid?
2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 329.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 21079814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).