tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate

C21H33N3O3 — CID 69432098

IUPACtert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCCC1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)23-18(16-17-10-5-4-6-11-17)19(25)22-12-9-15-24-13-7-8-14-24/h4-6,10-11,18H,7-9,12-16H2,1-3H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyPZKNAPKCQWPYRO-SFHVURJKSA-N
MW375.51 g/mol
LogP2.72
Rot. Bonds8

About tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate (PubChem CID 69432098) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
PubChem CID69432098
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCCC1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)23-18(16-17-10-5-4-6-11-17)19(25)22-12-9-15-24-13-7-8-14-24/h4-6,10-11,18H,7-9,12-16H2,1-3H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyPZKNAPKCQWPYRO-SFHVURJKSA-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 ≤ 500375.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 110413926
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 7127595
tert-butyl N-[(2R)-1-[3-[3-[[(2R)-2-methyl-3-phenylpropanoyl]amino]propylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 129148810
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
CID 110189169
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate (CID 69432098) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate?
The InChIKey is PZKNAPKCQWPYRO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)23-18(16-17-10-5-4-6-11-17)19(25)22-12-9-15-24-13-7-8-14-24/h4-6,10-11,18H,7-9,12-16H2,1-3H3,(H,22,25)(H,23,26)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate has a molecular weight of 375.51 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 tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate is sourced from PubChem (CID 69432098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).