(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide

C18H28N2O3 — CID 100624094

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide
SMILESCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)N[C@H](C)CC
InChIInChI=1S/C18H28N2O3/c1-6-13(3)19-18(22)14(4)20(17(21)7-2)12-15-8-10-16(23-5)11-9-15/h8-11,13-14H,6-7,12H2,1-5H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyALTIRLUWHDMCMQ-KGLIPLIRSA-N
MW320.43 g/mol
LogP2.74
Rot. Bonds8

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide (PubChem CID 100624094) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide
PubChem CID100624094
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide
SMILESCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)N[C@H](C)CC
InChIInChI=1S/C18H28N2O3/c1-6-13(3)19-18(22)14(4)20(17(21)7-2)12-15-8-10-16(23-5)11-9-15/h8-11,13-14H,6-7,12H2,1-5H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyALTIRLUWHDMCMQ-KGLIPLIRSA-N
XLogP2.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100620913
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]propanamide
CID 100620942
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100618177
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624195
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
CID 100623510
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100617327
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-propanoylamino]propanamide
CID 100575272
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]propanamide
CID 100566703
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100558794
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100617441
(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100617427
N-butan-2-yl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132718121

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide (CID 100624094) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide is CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)N[C@H](C)CC.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide?
The InChIKey is ALTIRLUWHDMCMQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-6-13(3)19-18(22)14(4)20(17(21)7-2)12-15-8-10-16(23-5)11-9-15/h8-11,13-14H,6-7,12H2,1-5H3,(H,19,22)/t13-,14+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide has a molecular weight of 320.43 g/mol, XLogP of 2.74, 8 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-[(4-methoxyphenyl)methyl-propanoylamino]propanamide is sourced from PubChem (CID 100624094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).