tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate

C21H32ClN3O4 — CID 97012230

IUPACtert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H32ClN3O4/c1-13(2)17(25-18(26)15-9-7-8-10-16(15)22)19(27)23-11-14(3)12-24-20(28)29-21(4,5)6/h7-10,13-14,17H,11-12H2,1-6H3,(H,23,27)(H,24,28)(H,25,26)/t14-,17+/m1/s1
InChIKeyIRHRWOCQTLIYAS-PBHICJAKSA-N
MW425.96 g/mol
LogP3.37
Rot. Bonds8

About tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate

tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate (PubChem CID 97012230) has the molecular formula C21H32ClN3O4 and a molecular weight of 425.96 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
PubChem CID97012230
Molecular FormulaC21H32ClN3O4
Molecular Weight425.96 g/mol
Exact Mass425.21
IUPAC Nametert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H32ClN3O4/c1-13(2)17(25-18(26)15-9-7-8-10-16(15)22)19(27)23-11-14(3)12-24-20(28)29-21(4,5)6/h7-10,13-14,17H,11-12H2,1-6H3,(H,23,27)(H,24,28)(H,25,26)/t14-,17+/m1/s1
InChIKeyIRHRWOCQTLIYAS-PBHICJAKSA-N
XLogP3.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]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-[(2R)-3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
CID 97012231
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide
CID 55659461
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
2-chloro-N-[1-[2-(2-methoxyphenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55343742
2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 55328923
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
tert-butyl N-[3-methyl-1-(2-methylbutylamino)-1-oxobutan-2-yl]carbamate
CID 14850274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate (CID 97012230) is tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate?
The InChIKey is IRHRWOCQTLIYAS-PBHICJAKSA-N. The full InChI is InChI=1S/C21H32ClN3O4/c1-13(2)17(25-18(26)15-9-7-8-10-16(15)22)19(27)23-11-14(3)12-24-20(28)29-21(4,5)6/h7-10,13-14,17H,11-12H2,1-6H3,(H,23,27)(H,24,28)(H,25,26)/t14-,17+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate?
tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate has a molecular weight of 425.96 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate is sourced from PubChem (CID 97012230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).