N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide

C24H31ClN2O3 — CID 100555164

IUPACN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C24H31ClN2O3/c1-4-18(2)26-24(29)19(3)27(17-20-11-8-9-14-22(20)25)23(28)15-10-16-30-21-12-6-5-7-13-21/h5-9,11-14,18-19H,4,10,15-17H2,1-3H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyCPQMCSXGLGUNPD-OALUTQOASA-N
MW430.98 g/mol
LogP4.83
Rot. Bonds11

About N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide (PubChem CID 100555164) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide
PubChem CID100555164
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC NameN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C24H31ClN2O3/c1-4-18(2)26-24(29)19(3)27(17-20-11-8-9-14-22(20)25)23(28)15-10-16-30-21-12-6-5-7-13-21/h5-9,11-14,18-19H,4,10,15-17H2,1-3H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyCPQMCSXGLGUNPD-OALUTQOASA-N
XLogP4.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-chlorophenyl)methyl]butanamide
CID 100555213
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100529168
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100580682
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100694255
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132707069
N-butan-2-yl-2-[(2-chlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132705664
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100580642
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100722041
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100550069
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
CID 100557941
N-benzyl-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132707073
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide
CID 132707068

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide (CID 100555164) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide?
The InChIKey is CPQMCSXGLGUNPD-OALUTQOASA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-4-18(2)26-24(29)19(3)27(17-20-11-8-9-14-22(20)25)23(28)15-10-16-30-21-12-6-5-7-13-21/h5-9,11-14,18-19H,4,10,15-17H2,1-3H3,(H,26,29)/t18-,19-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide?
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide has a molecular weight of 430.98 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 100555164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).