benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate

C24H26N4O3 — CID 71185995

IUPACbenzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
SMILESN[C@@H](Cc1cccnc1)C(=O)NCc1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H26N4O3/c25-22(13-21-7-4-12-26-14-21)23(29)27-15-18-8-10-19(11-9-18)16-28-24(30)31-17-20-5-2-1-3-6-20/h1-12,14,22H,13,15-17,25H2,(H,27,29)(H,28,30)/t22-/m0/s1
InChIKeyLEFKPLZPFAFDFC-QFIPXVFZSA-N
MW418.50 g/mol
LogP2.69
Rot. Bonds9

About benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate

benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 71185995) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID71185995
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namebenzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
SMILESN[C@@H](Cc1cccnc1)C(=O)NCc1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H26N4O3/c25-22(13-21-7-4-12-26-14-21)23(29)27-15-18-8-10-19(11-9-18)16-28-24(30)31-17-20-5-2-1-3-6-20/h1-12,14,22H,13,15-17,25H2,(H,27,29)(H,28,30)/t22-/m0/s1
InChIKeyLEFKPLZPFAFDFC-QFIPXVFZSA-N
XLogP2.69
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride
CID 89350834
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 61148036
[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid
CID 142719686
hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate
CID 159196791
pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate
CID 142222178
2-amino-N-ethyl-3-pyridin-3-ylpropanamide
CID 129276971
3-amino-N-benzyl-2-hydroxy-4-pyridin-3-ylbutanamide;dihydrochloride
CID 162386460
benzyl N-[[4-[[(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]carbamate
CID 21035397
2-amino-N-(1,7-diphenylheptan-4-yl)-3-pyridin-3-ylpropanamide
CID 18727468
pyridin-3-ylmethyl N-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10990261
benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 90302113
2-amino-N-(pyridin-3-ylmethyl)butanamide
CID 43649510

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate (CID 71185995) is benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate is N[C@@H](Cc1cccnc1)C(=O)NCc1ccc(CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is LEFKPLZPFAFDFC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N4O3/c25-22(13-21-7-4-12-26-14-21)23(29)27-15-18-8-10-19(11-9-18)16-28-24(30)31-17-20-5-2-1-3-6-20/h1-12,14,22H,13,15-17,25H2,(H,27,29)(H,28,30)/t22-/m0/s1.
What are the key properties of benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate?
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 418.50 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 71185995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).