(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate

C16H19NO4 — CID 172680795

IUPAC(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate
SMILESO.O=C(O)[C@H](O)[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO3.H2O/c18-15(16(19)20)14(13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12;/h1-10,14-15,17-18H,11H2,(H,19,20);1H2/t14-,15+;/m0./s1
InChIKeyLDFWDCJIHJFSSC-LDXVYITESA-N
MW289.33 g/mol
LogP1.14
Rot. Bonds6

About (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate

(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate (PubChem CID 172680795) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate.

Molecular Properties

Compound Name(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate
PubChem CID172680795
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate
SMILESO.O=C(O)[C@H](O)[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO3.H2O/c18-15(16(19)20)14(13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12;/h1-10,14-15,17-18H,11H2,(H,19,20);1H2/t14-,15+;/m0./s1
InChIKeyLDFWDCJIHJFSSC-LDXVYITESA-N
XLogP1.14
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 21219515
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 18655941
2-[(benzylamino)-phenylmethyl]propanedioic acid
CID 19764581
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704
2-(benzylamino)-2-hydroxyacetic acid
CID 163519207
N-benzyl-1-phenylmethanamine;2,3-dihydroxybutanedioic acid
CID 175540511
4-[(benzylamino)-phenylmethyl]heptane-3,5-dione
CID 102397500
(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 10685271
(2R,3S)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 15364761
N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid
CID 162320499
bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 173404118

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate?
The IUPAC name of (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate (CID 172680795) is (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate.
What is the SMILES notation for (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate?
The canonical SMILES for (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate is O.O=C(O)[C@H](O)[C@@H](NCc1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate?
The InChIKey is LDFWDCJIHJFSSC-LDXVYITESA-N. The full InChI is InChI=1S/C16H17NO3.H2O/c18-15(16(19)20)14(13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12;/h1-10,14-15,17-18H,11H2,(H,19,20);1H2/t14-,15+;/m0./s1.
What are the key properties of (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate?
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate has a molecular weight of 289.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate is sourced from PubChem (CID 172680795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).