(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide

C26H29ClN2O3 — CID 100555874

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C26H29ClN2O3/c1-4-18(2)28-26(31)19(3)29(16-21-11-6-8-14-23(21)27)25(30)17-32-24-15-9-12-20-10-5-7-13-22(20)24/h5-15,18-19H,4,16-17H2,1-3H3,(H,28,31)/t18-,19-/m0/s1
InChIKeyYRMUZESPKZLSRG-OALUTQOASA-N
MW452.98 g/mol
LogP5.20
Rot. Bonds9

About (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide (PubChem CID 100555874) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
PubChem CID100555874
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C26H29ClN2O3/c1-4-18(2)28-26(31)19(3)29(16-21-11-6-8-14-23(21)27)25(30)17-32-24-15-9-12-20-10-5-7-13-22(20)24/h5-15,18-19H,4,16-17H2,1-3H3,(H,28,31)/t18-,19-/m0/s1
InChIKeyYRMUZESPKZLSRG-OALUTQOASA-N
XLogP5.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
CID 100581289
N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132721563
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 132708513
N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132722735
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
CID 100619382
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 100557658
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100550069
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100557954
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
CID 100557941
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 132708514
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 100557876
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
CID 100556081

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide (CID 100555874) is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cccc2ccccc12.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide?
The InChIKey is YRMUZESPKZLSRG-OALUTQOASA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-4-18(2)28-26(31)19(3)29(16-21-11-6-8-14-23(21)27)25(30)17-32-24-15-9-12-20-10-5-7-13-22(20)24/h5-15,18-19H,4,16-17H2,1-3H3,(H,28,31)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide has a molecular weight of 452.98 g/mol, XLogP of 5.20, 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-naphthalen-1-yloxyacetyl)amino]propanamide is sourced from PubChem (CID 100555874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).