(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid

C24H25NO5 — CID 130267090

IUPAC(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(O)OCc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C24H25NO5/c26-23(27)22(15-18-7-3-1-4-8-18)25-24(28)30-17-20-13-11-19(12-14-20)16-29-21-9-5-2-6-10-21/h1-14,22,24-25,28H,15-17H2,(H,26,27)/t22-,24?/m0/s1
InChIKeyAONAJAVGAXTEGZ-OWJIYDKWSA-N
MW407.47 g/mol
LogP3.34
Rot. Bonds11

About (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid

(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid (PubChem CID 130267090) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid
PubChem CID130267090
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(O)OCc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C24H25NO5/c26-23(27)22(15-18-7-3-1-4-8-18)25-24(28)30-17-20-13-11-19(12-14-20)16-29-21-9-5-2-6-10-21/h1-14,22,24-25,28H,15-17H2,(H,26,27)/t22-,24?/m0/s1
InChIKeyAONAJAVGAXTEGZ-OWJIYDKWSA-N
XLogP3.34
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid 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

(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid
CID 90959902
3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid
CID 123215162
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[[hydroxy(phenylmethoxy)methyl]amino]-N-methyl-3-phenylpropanamide
CID 163553730
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 71408362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid (CID 130267090) is (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(O)OCc1ccc(COc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid?
The InChIKey is AONAJAVGAXTEGZ-OWJIYDKWSA-N. The full InChI is InChI=1S/C24H25NO5/c26-23(27)22(15-18-7-3-1-4-8-18)25-24(28)30-17-20-13-11-19(12-14-20)16-29-21-9-5-2-6-10-21/h1-14,22,24-25,28H,15-17H2,(H,26,27)/t22-,24?/m0/s1.
What are the key properties of (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid has a molecular weight of 407.47 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 130267090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).