(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

C17H17NO5 — CID 93481074

IUPAC(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1O
InChIInChI=1S/C17H17NO5/c19-15-9-5-4-8-13(15)14(10-16(20)21)18-17(22)23-11-12-6-2-1-3-7-12/h1-9,14,19H,10-11H2,(H,18,22)(H,20,21)/t14-/m1/s1
InChIKeySDYMMZZLFJFOCZ-CQSZACIVSA-N
MW315.32 g/mol
LogP2.83
Rot. Bonds6

About (3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 93481074) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is (3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID93481074
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1O
InChIInChI=1S/C17H17NO5/c19-15-9-5-4-8-13(15)14(10-16(20)21)18-17(22)23-11-12-6-2-1-3-7-12/h1-9,14,19H,10-11H2,(H,18,22)(H,20,21)/t14-/m1/s1
InChIKeySDYMMZZLFJFOCZ-CQSZACIVSA-N
XLogP2.83
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095
(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 34177615
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103829215
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 93481074) is (3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1O.
What is the InChIKey of (3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is SDYMMZZLFJFOCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17NO5/c19-15-9-5-4-8-13(15)14(10-16(20)21)18-17(22)23-11-12-6-2-1-3-7-12/h1-9,14,19H,10-11H2,(H,18,22)(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 315.32 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 93481074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).