(2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide

C21H35N3O2 — CID 35860589

IUPAC(2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide
SMILESCC[C@@H](C)[C@@H](NC(N)=O)C(=O)NCCc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C21H35N3O2/c1-8-13(2)18(24-20(22)26)19(25)23-10-9-17-14(3)11-16(12-15(17)4)21(5,6)7/h11-13,18H,8-10H2,1-7H3,(H,23,25)(H3,22,24,26)/t13-,18-/m1/s1
InChIKeyQQBZQTLAJQOZOQ-FZKQIMNGSA-N
MW361.53 g/mol
LogP3.34
Rot. Bonds7

About (2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide

(2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide (PubChem CID 35860589) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is (2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide.

Molecular Properties

Compound Name(2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide
PubChem CID35860589
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name(2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide
SMILESCC[C@@H](C)[C@@H](NC(N)=O)C(=O)NCCc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C21H35N3O2/c1-8-13(2)18(24-20(22)26)19(25)23-10-9-17-14(3)11-16(12-15(17)4)21(5,6)7/h11-13,18H,8-10H2,1-7H3,(H,23,25)(H3,22,24,26)/t13-,18-/m1/s1
InChIKeyQQBZQTLAJQOZOQ-FZKQIMNGSA-N
XLogP3.34
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676
[1-[2-(4-tert-butylbenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 24634948
(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
CID 2562392
(2R)-2-amino-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 94686299
2-(carbamoylamino)-N-(2-ethylbutyl)-3-methylpentanamide
CID 115613559
2-(carbamoylamino)-N-[(2S)-2-hydroxypropyl]-3-methylpentanamide
CID 83029431
2-(carbamoylamino)-N-(5-hydroxypentyl)-3-methylpentanamide
CID 107318472
(2R)-2-amino-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide;hydrochloride
CID 119288877
(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
CID 2093787
2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide
CID 4621295
2-hydroxy-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 115140912

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide?
The IUPAC name of (2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide (CID 35860589) is (2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide.
What is the SMILES notation for (2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide?
The canonical SMILES for (2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide is CC[C@@H](C)[C@@H](NC(N)=O)C(=O)NCCc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of (2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide?
The InChIKey is QQBZQTLAJQOZOQ-FZKQIMNGSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-8-13(2)18(24-20(22)26)19(25)23-10-9-17-14(3)11-16(12-15(17)4)21(5,6)7/h11-13,18H,8-10H2,1-7H3,(H,23,25)(H3,22,24,26)/t13-,18-/m1/s1.
What are the key properties of (2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide?
(2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide has a molecular weight of 361.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(carbamoylamino)-3-methylpentanamide is sourced from PubChem (CID 35860589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).