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

C22H26Cl2N2O3 — CID 100550069

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl2N2O3/c1-4-15(2)25-22(28)16(3)26(13-17-7-5-6-8-20(17)24)21(27)14-29-19-11-9-18(23)10-12-19/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16+/m1/s1
InChIKeyHCBPGLJZTZNMFW-CVEARBPZSA-N
MW437.37 g/mol
LogP4.70
Rot. Bonds9

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide (PubChem CID 100550069) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
PubChem CID100550069
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl2N2O3/c1-4-15(2)25-22(28)16(3)26(13-17-7-5-6-8-20(17)24)21(27)14-29-19-11-9-18(23)10-12-19/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16+/m1/s1
InChIKeyHCBPGLJZTZNMFW-CVEARBPZSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
CID 100557941
(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
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100575930
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100688005
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100557954
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-chlorophenyl)methyl]butanamide
CID 100555213
(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100515665
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100575996
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide (CID 100550069) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide?
The InChIKey is HCBPGLJZTZNMFW-CVEARBPZSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3/c1-4-15(2)25-22(28)16(3)26(13-17-7-5-6-8-20(17)24)21(27)14-29-19-11-9-18(23)10-12-19/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide has a molecular weight of 437.37 g/mol, XLogP of 4.70, 9 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-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100550069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).