(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C24H30ClFN2O3 — CID 100713909

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C24H30ClFN2O3/c1-5-17(4)27-24(30)22(6-2)28(14-18-7-9-19(26)10-8-18)23(29)15-31-20-11-12-21(25)16(3)13-20/h7-13,17,22H,5-6,14-15H2,1-4H3,(H,27,30)/t17-,22+/m1/s1
InChIKeyUVVXMQNBPSPRAJ-VGSWGCGISA-N
MW448.97 g/mol
LogP4.89
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 100713909) has the molecular formula C24H30ClFN2O3 and a molecular weight of 448.97 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID100713909
Molecular FormulaC24H30ClFN2O3
Molecular Weight448.97 g/mol
Exact Mass448.19
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C24H30ClFN2O3/c1-5-17(4)27-24(30)22(6-2)28(14-18-7-9-19(26)10-8-18)23(29)15-31-20-11-12-21(25)16(3)13-20/h7-13,17,22H,5-6,14-15H2,1-4H3,(H,27,30)/t17-,22+/m1/s1
InChIKeyUVVXMQNBPSPRAJ-VGSWGCGISA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713028
(2S)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649766
(2R)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649756
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100708625
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]butanamide
CID 132715415
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132986036
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705140
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705154
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132705479
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100722901
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573120
(2R)-2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100648355

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 100713909) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is UVVXMQNBPSPRAJ-VGSWGCGISA-N. The full InChI is InChI=1S/C24H30ClFN2O3/c1-5-17(4)27-24(30)22(6-2)28(14-18-7-9-19(26)10-8-18)23(29)15-31-20-11-12-21(25)16(3)13-20/h7-13,17,22H,5-6,14-15H2,1-4H3,(H,27,30)/t17-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 448.97 g/mol, XLogP of 4.89, 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-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100713909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).