(2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid

C30H33ClN2O7 — CID 90792432

IUPAC(2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid
SMILESCOc1ccc(CN(c2ccccc2Cl)[C@H](C(=O)O)C(=O)c2cccc(CNC(=O)OC(C)(C)C)c2)c(OC)c1
InChIInChI=1S/C30H33ClN2O7/c1-30(2,3)40-29(37)32-17-19-9-8-10-20(15-19)27(34)26(28(35)36)33(24-12-7-6-11-23(24)31)18-21-13-14-22(38-4)16-25(21)39-5/h6-16,26H,17-18H2,1-5H3,(H,32,37)(H,35,36)/t26-/m0/s1
InChIKeyXJHCGUDUBQABPU-SANMLTNESA-N
MW569.05 g/mol
LogP5.72
Rot. Bonds11

About (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid

(2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid (PubChem CID 90792432) has the molecular formula C30H33ClN2O7 and a molecular weight of 569.05 g/mol. Its IUPAC name is (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid
PubChem CID90792432
Molecular FormulaC30H33ClN2O7
Molecular Weight569.05 g/mol
Exact Mass568.20
IUPAC Name(2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid
SMILESCOc1ccc(CN(c2ccccc2Cl)[C@H](C(=O)O)C(=O)c2cccc(CNC(=O)OC(C)(C)C)c2)c(OC)c1
InChIInChI=1S/C30H33ClN2O7/c1-30(2,3)40-29(37)32-17-19-9-8-10-20(15-19)27(34)26(28(35)36)33(24-12-7-6-11-23(24)31)18-21-13-14-22(38-4)16-25(21)39-5/h6-16,26H,17-18H2,1-5H3,(H,32,37)(H,35,36)/t26-/m0/s1
InChIKeyXJHCGUDUBQABPU-SANMLTNESA-N
XLogP5.72
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid with MolForge

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Related Compounds

tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid
CID 69368554
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]carbamate
CID 118929093
tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 22135104
tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 22135148
N-(benzylcarbamoyl)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2698946
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111297053
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111296059
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid (CID 90792432) is (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid is COc1ccc(CN(c2ccccc2Cl)[C@H](C(=O)O)C(=O)c2cccc(CNC(=O)OC(C)(C)C)c2)c(OC)c1.
What is the InChIKey of (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid?
The InChIKey is XJHCGUDUBQABPU-SANMLTNESA-N. The full InChI is InChI=1S/C30H33ClN2O7/c1-30(2,3)40-29(37)32-17-19-9-8-10-20(15-19)27(34)26(28(35)36)33(24-12-7-6-11-23(24)31)18-21-13-14-22(38-4)16-25(21)39-5/h6-16,26H,17-18H2,1-5H3,(H,32,37)(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid?
(2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid has a molecular weight of 569.05 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 90792432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).