2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid

C18H26N2O4 — CID 119188374

IUPAC2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)NC(CC(=O)NC(CC(C)C)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C18H26N2O4/c1-11(2)9-16(18(23)24)20-17(22)10-15(19-13(4)21)14-7-5-12(3)6-8-14/h5-8,11,15-16H,9-10H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyHXJIBWXFMZTPMJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.18
Rot. Bonds8

About 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid

2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 119188374) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID119188374
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)NC(CC(=O)NC(CC(C)C)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C18H26N2O4/c1-11(2)9-16(18(23)24)20-17(22)10-15(19-13(4)21)14-7-5-12(3)6-8-14/h5-8,11,15-16H,9-10H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyHXJIBWXFMZTPMJ-UHFFFAOYSA-N
XLogP2.18
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119363670
(2S)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119361300
(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119363861
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide
CID 33275005
2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119188451
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
(3R)-3-acetamido-N-[(1R)-1-cyclopropylethyl]-3-(4-methylphenyl)propanamide
CID 30796495
3-acetamido-N-(3,5-dimethylphenyl)-3-(4-methylphenyl)propanamide
CID 51195095
3-acetamido-N-methyl-3-(4-methylphenyl)-N-(2-methylpropyl)propanamide
CID 134058928
3-acetamido-N-(3-aminobutyl)-3-(4-methylphenyl)propanamide
CID 119498760

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 119188374) is 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid is CC(=O)NC(CC(=O)NC(CC(C)C)C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is HXJIBWXFMZTPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-11(2)9-16(18(23)24)20-17(22)10-15(19-13(4)21)14-7-5-12(3)6-8-14/h5-8,11,15-16H,9-10H2,1-4H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid?
2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).