[4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate

C15H23N3O3 — CID 174977406

IUPAC[4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate
SMILESCC(N)C(=O)NCc1ccc(OC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H23N3O3/c1-10(16)13(19)17-9-11-5-7-12(8-6-11)21-14(20)18-15(2,3)4/h5-8,10H,9,16H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyZZTMCOGMMHPCRT-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.54
Rot. Bonds4

About [4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate

[4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate (PubChem CID 174977406) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate
PubChem CID174977406
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate
SMILESCC(N)C(=O)NCc1ccc(OC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H23N3O3/c1-10(16)13(19)17-9-11-5-7-12(8-6-11)21-14(20)18-15(2,3)4/h5-8,10H,9,16H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyZZTMCOGMMHPCRT-UHFFFAOYSA-N
XLogP1.54
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanamide
CID 110460128
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
2-amino-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 115152374
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119277641
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]propanamide
CID 107231247
(2R)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]propanamide;hydrochloride
CID 119297040
(2S)-N-[(4-acetamidophenyl)methyl]-2-aminopropanamide
CID 78969011
(2R)-2-amino-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 119286412
(2S)-2-amino-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide;hydrochloride
CID 119276428
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
N-[4-[(2-aminopropanoylamino)methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277407

Frequently Asked Questions

What is the IUPAC name of [4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate?
The IUPAC name of [4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate (CID 174977406) is [4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate is CC(N)C(=O)NCc1ccc(OC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate?
The InChIKey is ZZTMCOGMMHPCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10(16)13(19)17-9-11-5-7-12(8-6-11)21-14(20)18-15(2,3)4/h5-8,10H,9,16H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of [4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate?
[4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate has a molecular weight of 293.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 174977406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).