4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid

C19H27N3O4 — CID 122075475

IUPAC4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C19H27N3O4/c1-13-7-6-8-14(17(25)22-11-4-5-12-22)16(13)20-18(26)21-19(2,3)10-9-15(23)24/h6-8H,4-5,9-12H2,1-3H3,(H,23,24)(H2,20,21,26)
InChIKeyKHZWYONPRQFNMD-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.00
Rot. Bonds6

About 4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid

4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 122075475) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid
PubChem CID122075475
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C19H27N3O4/c1-13-7-6-8-14(17(25)22-11-4-5-12-22)16(13)20-18(26)21-19(2,3)10-9-15(23)24/h6-8H,4-5,9-12H2,1-3H3,(H,23,24)(H2,20,21,26)
InChIKeyKHZWYONPRQFNMD-UHFFFAOYSA-N
XLogP3.00
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-Dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)butanoic acid
CID 3241251
5-Oxo-5-{[2-(1-pyrrolidinylcarbonyl)phenyl]amino}pentanoic acid
CID 747970
4-[[2-[[(E)-3-phenylprop-2-enoyl]amino]benzoyl]amino]butanoic acid
CID 90656012
4-[[2-[(4-Ethylbenzoyl)amino]benzoyl]amino]butanoic acid
CID 90656009
4-[2-(1-Azepanylcarbonyl)anilino]-4-oxobutanoic acid
CID 4937810
methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate
CID 162644278
4-{[2-(Benzoylamino)benzoyl]amino}butanoic acid
CID 3133482
N-[2-[(1-Pyrrolidinylcarbonyl)amino]-5-(trifluoromethyl)benzoyl]glycine
CID 21991137
N-[2-({[(2,6-dimethylphenyl)amino]carbonyl}amino)-4,5-difluorobenzoyl]-L-leucine
CID 57423607
N-[2-({[(2,6-dimethylphenyl)amino]carbonyl}amino)-4,5-difluorobenzoyl]-L-isoleucine
CID 57423608
(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid
CID 69349564
2-[[2-(Propan-2-ylcarbamoylamino)-3-(trifluoromethyl)benzoyl]amino]acetic acid
CID 90716803

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid (CID 122075475) is 4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid is Cc1cccc(C(=O)N2CCCC2)c1NC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is KHZWYONPRQFNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-13-7-6-8-14(17(25)22-11-4-5-12-22)16(13)20-18(26)21-19(2,3)10-9-15(23)24/h6-8H,4-5,9-12H2,1-3H3,(H,23,24)(H2,20,21,26).
What are the key properties of 4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid?
4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 361.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122075475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).