(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C36H34N2O9 — CID 167484052

IUPAC(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C36H34N2O9/c39-33(37-29(35(41)42)19-23-11-15-27(16-12-23)45-21-25-7-3-1-4-8-25)31-32(47-31)34(40)38-30(36(43)44)20-24-13-17-28(18-14-24)46-22-26-9-5-2-6-10-26/h1-18,29-32H,19-22H2,(H,37,39)(H,38,40)(H,41,42)(H,43,44)/t29-,30-,31-,32-/m0/s1
InChIKeyWROFGIVFMZPBBO-YDPTYEFTSA-N
MW638.67 g/mol
LogP3.54
Rot. Bonds16

About (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 167484052) has the molecular formula C36H34N2O9 and a molecular weight of 638.67 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID167484052
Molecular FormulaC36H34N2O9
Molecular Weight638.67 g/mol
Exact Mass638.23
IUPAC Name(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C36H34N2O9/c39-33(37-29(35(41)42)19-23-11-15-27(16-12-23)45-21-25-7-3-1-4-8-25)31-32(47-31)34(40)38-30(36(43)44)20-24-13-17-28(18-14-24)46-22-26-9-5-2-6-10-26/h1-18,29-32H,19-22H2,(H,37,39)(H,38,40)(H,41,42)(H,43,44)/t29-,30-,31-,32-/m0/s1
InChIKeyWROFGIVFMZPBBO-YDPTYEFTSA-N
XLogP3.54
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.67
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
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CID 54457720
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11295932
(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 71408362
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid
CID 130267090
ethyl (2R,3R)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 101229591
ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 11434312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 167484052) is (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is WROFGIVFMZPBBO-YDPTYEFTSA-N. The full InChI is InChI=1S/C36H34N2O9/c39-33(37-29(35(41)42)19-23-11-15-27(16-12-23)45-21-25-7-3-1-4-8-25)31-32(47-31)34(40)38-30(36(43)44)20-24-13-17-28(18-14-24)46-22-26-9-5-2-6-10-26/h1-18,29-32H,19-22H2,(H,37,39)(H,38,40)(H,41,42)(H,43,44)/t29-,30-,31-,32-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 638.67 g/mol, XLogP of 3.54, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 167484052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).