benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate

C20H23BrN2O3 — CID 39958923

IUPACbenzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O3/c1-3-18(16-9-11-17(21)12-10-16)23-19(24)14(2)22-20(25)26-13-15-7-5-4-6-8-15/h4-12,14,18H,3,13H2,1-2H3,(H,22,25)(H,23,24)/t14-,18-/m0/s1
InChIKeyKZTKQAGWTLLDRQ-KSSFIOAISA-N
MW419.32 g/mol
LogP4.33
Rot. Bonds7

About benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 39958923) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID39958923
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O3/c1-3-18(16-9-11-17(21)12-10-16)23-19(24)14(2)22-20(25)26-13-15-7-5-4-6-8-15/h4-12,14,18H,3,13H2,1-2H3,(H,22,25)(H,23,24)/t14-,18-/m0/s1
InChIKeyKZTKQAGWTLLDRQ-KSSFIOAISA-N
XLogP4.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
ethyl 2-[2-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinyl]acetate
CID 10992887
benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 139886120
(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 7010536
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
benzyl N-[(2S)-1-[[(2S,3S)-1-[2-(2-amino-2-oxoethyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 44549134
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
2-amino-N-[(1S)-1-(4-phenylmethoxyphenyl)propyl]butanamide
CID 140974460

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate (CID 39958923) is benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate is CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KZTKQAGWTLLDRQ-KSSFIOAISA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-3-18(16-9-11-17(21)12-10-16)23-19(24)14(2)22-20(25)26-13-15-7-5-4-6-8-15/h4-12,14,18H,3,13H2,1-2H3,(H,22,25)(H,23,24)/t14-,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 419.32 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 39958923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).