(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide

C23H29ClN2O3 — CID 100557941

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O3/c1-5-17(3)25-23(28)18(4)26(14-19-8-6-7-9-21(19)24)22(27)15-29-20-12-10-16(2)11-13-20/h6-13,17-18H,5,14-15H2,1-4H3,(H,25,28)/t17-,18-/m0/s1
InChIKeyHRNXCOFPIARCSB-ROUUACIJSA-N
MW416.95 g/mol
LogP4.36
Rot. Bonds9

About (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide (PubChem CID 100557941) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
PubChem CID100557941
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1
InChIInChI=1S/C23H29ClN2O3/c1-5-17(3)25-23(28)18(4)26(14-19-8-6-7-9-21(19)24)22(27)15-29-20-12-10-16(2)11-13-20/h6-13,17-18H,5,14-15H2,1-4H3,(H,25,28)/t17-,18-/m0/s1
InChIKeyHRNXCOFPIARCSB-ROUUACIJSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100550069
2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132662001
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100676235
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
CID 100556081
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
CID 132711719
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100555943
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 100557876
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 132708514
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100557954
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 132708513
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549077
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549094

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide (CID 100557941) is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide?
The InChIKey is HRNXCOFPIARCSB-ROUUACIJSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-5-17(3)25-23(28)18(4)26(14-19-8-6-7-9-21(19)24)22(27)15-29-20-12-10-16(2)11-13-20/h6-13,17-18H,5,14-15H2,1-4H3,(H,25,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide has a molecular weight of 416.95 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100557941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).