(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C28H40N2O3 — CID 100662691

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H40N2O3/c1-8-21(4)29-27(32)25(9-2)30(18-22-13-11-10-12-20(22)3)26(31)19-33-24-16-14-23(15-17-24)28(5,6)7/h10-17,21,25H,8-9,18-19H2,1-7H3,(H,29,32)/t21-,25+/m1/s1
InChIKeyKDYOEZNZSYYLHI-BWKNWUBXSA-N
MW452.64 g/mol
LogP5.39
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100662691) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID100662691
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H40N2O3/c1-8-21(4)29-27(32)25(9-2)30(18-22-13-11-10-12-20(22)3)26(31)19-33-24-16-14-23(15-17-24)28(5,6)7/h10-17,21,25H,8-9,18-19H2,1-7H3,(H,29,32)/t21-,25+/m1/s1
InChIKeyKDYOEZNZSYYLHI-BWKNWUBXSA-N
XLogP5.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100654108
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100664826
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649727
N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132717662
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614683
N-butan-2-yl-2-[[2-(3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132707029
2-[(2-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-propan-2-ylbutanamide
CID 132657630
(2R)-2-[[2-(4-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100734159
2-[(2-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 132667531
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 100666115
N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227072
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732341

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 100662691) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is KDYOEZNZSYYLHI-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-8-21(4)29-27(32)25(9-2)30(18-22-13-11-10-12-20(22)3)26(31)19-33-24-16-14-23(15-17-24)28(5,6)7/h10-17,21,25H,8-9,18-19H2,1-7H3,(H,29,32)/t21-,25+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 452.64 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100662691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).