(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide

C24H31FN2O4 — CID 100708756

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1OC
InChIInChI=1S/C24H31FN2O4/c1-5-17(3)26-24(29)20(6-2)27(15-18-11-13-19(25)14-12-18)23(28)16-31-22-10-8-7-9-21(22)30-4/h7-14,17,20H,5-6,15-16H2,1-4H3,(H,26,29)/t17-,20+/m1/s1
InChIKeyXYUQAGKDFSSPKN-XLIONFOSSA-N
MW430.52 g/mol
LogP3.94
Rot. Bonds11

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide (PubChem CID 100708756) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
PubChem CID100708756
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1OC
InChIInChI=1S/C24H31FN2O4/c1-5-17(3)26-24(29)20(6-2)27(15-18-11-13-19(25)14-12-18)23(28)16-31-22-10-8-7-9-21(22)30-4/h7-14,17,20H,5-6,15-16H2,1-4H3,(H,26,29)/t17-,20+/m1/s1
InChIKeyXYUQAGKDFSSPKN-XLIONFOSSA-N
XLogP3.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132705479
N-butan-2-yl-2-[(4-methoxyphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132720248
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713028
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100708672
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132672584
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100708625
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100558855
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 132712223
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132727555
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100713958
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132707479
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100716442

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide (CID 100708756) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1OC.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide?
The InChIKey is XYUQAGKDFSSPKN-XLIONFOSSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-5-17(3)26-24(29)20(6-2)27(15-18-11-13-19(25)14-12-18)23(28)16-31-22-10-8-7-9-21(22)30-4/h7-14,17,20H,5-6,15-16H2,1-4H3,(H,26,29)/t17-,20+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide has a molecular weight of 430.52 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 100708756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).