methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate

C27H27N3O6 — CID 132597919

IUPACmethyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1ccccc1NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H27N3O6/c1-18(28-27(34)36-17-19-10-4-3-5-11-19)25(32)30-23-15-9-7-13-21(23)26(33)29-22-14-8-6-12-20(22)16-24(31)35-2/h3-15,18H,16-17H2,1-2H3,(H,28,34)(H,29,33)(H,30,32)/t18-/m0/s1
InChIKeyBUUFCGMCSZSLAP-SFHVURJKSA-N
MW489.53 g/mol
LogP3.91
Rot. Bonds9

About methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate

methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate (PubChem CID 132597919) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate
PubChem CID132597919
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Namemethyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1ccccc1NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H27N3O6/c1-18(28-27(34)36-17-19-10-4-3-5-11-19)25(32)30-23-15-9-7-13-21(23)26(33)29-22-14-8-6-12-20(22)16-24(31)35-2/h3-15,18H,16-17H2,1-2H3,(H,28,34)(H,29,33)(H,30,32)/t18-/m0/s1
InChIKeyBUUFCGMCSZSLAP-SFHVURJKSA-N
XLogP3.91
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate with MolForge

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Related Compounds

benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 11013114
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2S)-1-(2,2-diphenylhydrazinyl)-1-oxopropan-2-yl]carbamate
CID 126005193
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 10766215
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate (CID 132597919) is methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1ccccc1NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate?
The InChIKey is BUUFCGMCSZSLAP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-18(28-27(34)36-17-19-10-4-3-5-11-19)25(32)30-23-15-9-7-13-21(23)26(33)29-22-14-8-6-12-20(22)16-24(31)35-2/h3-15,18H,16-17H2,1-2H3,(H,28,34)(H,29,33)(H,30,32)/t18-/m0/s1.
What are the key properties of methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate?
methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate has a molecular weight of 489.53 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 132597919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).