benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C27H31N3O7 — CID 51050830

IUPACbenzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOc1ccc(-c2cc(CNC(=O)[C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)on2)cc1
InChIInChI=1S/C27H31N3O7/c1-27(2,3)36-26(33)29-23(15-24(31)35-17-18-8-6-5-7-9-18)25(32)28-16-21-14-22(30-37-21)19-10-12-20(34-4)13-11-19/h5-14,23H,15-17H2,1-4H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeySOMBUIPMXWADCQ-QHCPKHFHSA-N
MW509.56 g/mol
LogP3.99
Rot. Bonds10

About benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 51050830) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID51050830
Molecular FormulaC27H31N3O7
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Namebenzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOc1ccc(-c2cc(CNC(=O)[C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)on2)cc1
InChIInChI=1S/C27H31N3O7/c1-27(2,3)36-26(33)29-23(15-24(31)35-17-18-8-6-5-7-9-18)25(32)28-16-21-14-22(30-37-21)19-10-12-20(34-4)13-11-19/h5-14,23H,15-17H2,1-4H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeySOMBUIPMXWADCQ-QHCPKHFHSA-N
XLogP3.99
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 131716192
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
benzyl (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 129093863
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075780
tert-butyl (3R)-4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075784
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
CID 130431957
benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 54451932
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 51050830) is benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COc1ccc(-c2cc(CNC(=O)[C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)on2)cc1.
What is the InChIKey of benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is SOMBUIPMXWADCQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O7/c1-27(2,3)36-26(33)29-23(15-24(31)35-17-18-8-6-5-7-9-18)25(32)28-16-21-14-22(30-37-21)19-10-12-20(34-4)13-11-19/h5-14,23H,15-17H2,1-4H3,(H,28,32)(H,29,33)/t23-/m0/s1.
What are the key properties of benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 509.56 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 51050830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).