benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H31N3O4 — CID 52532454

IUPACbenzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(CCN1CCOCC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O4/c1-26(12-13-27-14-16-30-17-15-27)23(28)22(18-20-8-4-2-5-9-20)25-24(29)31-19-21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3,(H,25,29)/t22-/m0/s1
InChIKeyHMTDVOQUZLPTPO-QFIPXVFZSA-N
MW425.53 g/mol
LogP2.31
Rot. Bonds9

About benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 52532454) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID52532454
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namebenzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(CCN1CCOCC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O4/c1-26(12-13-27-14-16-30-17-15-27)23(28)22(18-20-8-4-2-5-9-20)25-24(29)31-19-21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3,(H,25,29)/t22-/m0/s1
InChIKeyHMTDVOQUZLPTPO-QFIPXVFZSA-N
XLogP2.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-4-morpholin-4-yl-2-(phenylmethoxycarbonylamino)butanoate
CID 10595823
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10483050
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
benzyl N-[(2R)-3-amino-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 59324457
benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74348646
benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 162421352
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
CID 110189169
benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70491233
benzyl (2S)-4-methyl-2-[[2-[16-[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99662039

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 52532454) is benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(CCN1CCOCC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is HMTDVOQUZLPTPO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-26(12-13-27-14-16-30-17-15-27)23(28)22(18-20-8-4-2-5-9-20)25-24(29)31-19-21-10-6-3-7-11-21/h2-11,22H,12-19H2,1H3,(H,25,29)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 52532454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).