2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid

C18H26N2O4 — CID 82033630

IUPAC2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCCCC(=O)NCc1ccc(C(=O)NC(C(=O)O)C(C)CC)cc1
InChIInChI=1S/C18H26N2O4/c1-4-6-15(21)19-11-13-7-9-14(10-8-13)17(22)20-16(18(23)24)12(3)5-2/h7-10,12,16H,4-6,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyDGROETMEQALRSV-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.33
Rot. Bonds9

About 2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid

2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid (PubChem CID 82033630) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid
PubChem CID82033630
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCCCC(=O)NCc1ccc(C(=O)NC(C(=O)O)C(C)CC)cc1
InChIInChI=1S/C18H26N2O4/c1-4-6-15(21)19-11-13-7-9-14(10-8-13)17(22)20-16(18(23)24)12(3)5-2/h7-10,12,16H,4-6,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyDGROETMEQALRSV-UHFFFAOYSA-N
XLogP2.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 92943759
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
3-methyl-2-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 43092234
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 51143908
(2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid
CID 119194190
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
N-[(4-methylphenyl)methyl]butanamide
CID 835678
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid (CID 82033630) is 2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid is CCCC(=O)NCc1ccc(C(=O)NC(C(=O)O)C(C)CC)cc1.
What is the InChIKey of 2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is DGROETMEQALRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-6-15(21)19-11-13-7-9-14(10-8-13)17(22)20-16(18(23)24)12(3)5-2/h7-10,12,16H,4-6,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid?
2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(butanoylamino)methyl]benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 82033630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).