methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C28H30ClNO5 — CID 56642546

IUPACmethyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OC)cc1)C(=O)[C@H](C)Cl
InChIInChI=1S/C28H30ClNO5/c1-20(29)27(31)30(18-22-11-13-24(33-2)14-12-22)26(28(32)34-3)17-21-9-15-25(16-10-21)35-19-23-7-5-4-6-8-23/h4-16,20,26H,17-19H2,1-3H3/t20-,26-/m0/s1
InChIKeyPAULQFBIKCSRKI-FNZWTVRRSA-N
MW496.00 g/mol
LogP5.01
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 56642546) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID56642546
Molecular FormulaC28H30ClNO5
Molecular Weight496.00 g/mol
Exact Mass495.18
IUPAC Namemethyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OC)cc1)C(=O)[C@H](C)Cl
InChIInChI=1S/C28H30ClNO5/c1-20(29)27(31)30(18-22-11-13-24(33-2)14-12-22)26(28(32)34-3)17-21-9-15-25(16-10-21)35-19-23-7-5-4-6-8-23/h4-16,20,26H,17-19H2,1-3H3/t20-,26-/m0/s1
InChIKeyPAULQFBIKCSRKI-FNZWTVRRSA-N
XLogP5.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate
CID 101386396
N-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide
CID 133236577
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236716
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
N-[1-[(2,4-dichlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 133236582
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133236493
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
CID 102387641
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
(2R)-2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100579080

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 56642546) is methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OC)cc1)C(=O)[C@H](C)Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is PAULQFBIKCSRKI-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H30ClNO5/c1-20(29)27(31)30(18-22-11-13-24(33-2)14-12-22)26(28(32)34-3)17-21-9-15-25(16-10-21)35-19-23-7-5-4-6-8-23/h4-16,20,26H,17-19H2,1-3H3/t20-,26-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 496.00 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 56642546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).