2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid

C29H29ClN2O6 — CID 110077273

IUPAC2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
SMILESCOc1ccc(CCN(CC(=O)O)C(=O)[C@H]2OCC(=O)N(Cc3cccc(Cl)c3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C29H29ClN2O6/c1-37-24-12-10-20(11-13-24)14-15-31(18-26(34)35)29(36)28-27(22-7-3-2-4-8-22)32(25(33)19-38-28)17-21-6-5-9-23(30)16-21/h2-13,16,27-28H,14-15,17-19H2,1H3,(H,34,35)/t27-,28+/m1/s1
InChIKeyMUWINQQMPOVYLQ-IZLXSDGUSA-N
MW537.01 g/mol
LogP3.97
Rot. Bonds10

About 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid

2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid (PubChem CID 110077273) has the molecular formula C29H29ClN2O6 and a molecular weight of 537.01 g/mol. Its IUPAC name is 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
PubChem CID110077273
Molecular FormulaC29H29ClN2O6
Molecular Weight537.01 g/mol
Exact Mass536.17
IUPAC Name2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
SMILESCOc1ccc(CCN(CC(=O)O)C(=O)[C@H]2OCC(=O)N(Cc3cccc(Cl)c3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C29H29ClN2O6/c1-37-24-12-10-20(11-13-24)14-15-31(18-26(34)35)29(36)28-27(22-7-3-2-4-8-22)32(25(33)19-38-28)17-21-6-5-9-23(30)16-21/h2-13,16,27-28H,14-15,17-19H2,1H3,(H,34,35)/t27-,28+/m1/s1
InChIKeyMUWINQQMPOVYLQ-IZLXSDGUSA-N
XLogP3.97
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.01
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
CID 110077275
2-[[(2R,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
CID 110077272
2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
CID 110165760
(2R,3S)-4-benzyl-5-oxo-3-phenylmorpholine-2-carboxylic acid
CID 164663630
methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate
CID 176961228
3-[[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]-(2-phenylethyl)amino]propanoic acid
CID 110165774
2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
CID 110076778
2-[benzyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
CID 110165767
2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
CID 110165778
2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 110076774
2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
CID 99819195
(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
CID 102479873

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid (CID 110077273) is 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid is COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2OCC(=O)N(Cc3cccc(Cl)c3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
The InChIKey is MUWINQQMPOVYLQ-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H29ClN2O6/c1-37-24-12-10-20(11-13-24)14-15-31(18-26(34)35)29(36)28-27(22-7-3-2-4-8-22)32(25(33)19-38-28)17-21-6-5-9-23(30)16-21/h2-13,16,27-28H,14-15,17-19H2,1H3,(H,34,35)/t27-,28+/m1/s1.
What are the key properties of 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid has a molecular weight of 537.01 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 110077273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).