(2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid

C17H17NO4 — CID 163642371

IUPAC(2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C[C@@H](C(=O)O)[C@@H](NC(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO4/c19-11-14(17(21)22)15(12-7-3-1-4-8-12)18-16(20)13-9-5-2-6-10-13/h1-11,14-16,18,20H,(H,21,22)/t14-,15+,16?/m1/s1
InChIKeyIFJMIVJPNRWYJO-YSPPHNQVSA-N
MW299.33 g/mol
LogP1.91
Rot. Bonds7

About (2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid

(2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 163642371) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid
PubChem CID163642371
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C[C@@H](C(=O)O)[C@@H](NC(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO4/c19-11-14(17(21)22)15(12-7-3-1-4-8-12)18-16(20)13-9-5-2-6-10-13/h1-11,14-16,18,20H,(H,21,22)/t14-,15+,16?/m1/s1
InChIKeyIFJMIVJPNRWYJO-YSPPHNQVSA-N
XLogP1.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-2-phenylacetaldehyde
CID 12536674
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
3-(ethylamino)-2,3-diphenylpropanoic acid
CID 50877823
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2R)-2-hydroxy-2-phenylacetic acid;zinc
CID 57473641
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
azane;2-hydroxy-2-phenylacetic acid
CID 23617102
(2R)-2-hydroxy-2-phenylacetic acid;rhodium
CID 174857137
cyclodecapentaenyl(methylamino)methanol
CID 129203731

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid (CID 163642371) is (2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid is O=C[C@@H](C(=O)O)[C@@H](NC(O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is IFJMIVJPNRWYJO-YSPPHNQVSA-N. The full InChI is InChI=1S/C17H17NO4/c19-11-14(17(21)22)15(12-7-3-1-4-8-12)18-16(20)13-9-5-2-6-10-13/h1-11,14-16,18,20H,(H,21,22)/t14-,15+,16?/m1/s1.
What are the key properties of (2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid?
(2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 299.33 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163642371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).