benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

C21H27N3O3 — CID 39958717

IUPACbenzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](c1ccccc1)N(C)C
InChIInChI=1S/C21H27N3O3/c1-16(23-21(26)27-15-17-10-6-4-7-11-17)20(25)22-14-19(24(2)3)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,25)(H,23,26)/t16-,19-/m0/s1
InChIKeyMHKAWSKLQRQHSX-LPHOPBHVSA-N
MW369.47 g/mol
LogP2.72
Rot. Bonds8

About benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 39958717) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID39958717
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namebenzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](c1ccccc1)N(C)C
InChIInChI=1S/C21H27N3O3/c1-16(23-21(26)27-15-17-10-6-4-7-11-17)20(25)22-14-19(24(2)3)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,25)(H,23,26)/t16-,19-/m0/s1
InChIKeyMHKAWSKLQRQHSX-LPHOPBHVSA-N
XLogP2.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 40607644
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
CID 57082591
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 118798323
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate
CID 164673496
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (CID 39958717) is benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](c1ccccc1)N(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MHKAWSKLQRQHSX-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16(23-21(26)27-15-17-10-6-4-7-11-17)20(25)22-14-19(24(2)3)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,25)(H,23,26)/t16-,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 369.47 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 39958717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).