2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid

C23H29N3O4 — CID 162945768

IUPAC2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid
SMILESCNC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C23H29N3O4/c1-15(2)13-20(22(28)25-18-12-8-7-11-17(18)23(29)30)26-21(27)19(24-3)14-16-9-5-4-6-10-16/h4-12,15,19-20,24H,13-14H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyUBDWLHPISVQREF-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.68
Rot. Bonds10

About 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid

2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid (PubChem CID 162945768) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid
PubChem CID162945768
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid
SMILESCNC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C23H29N3O4/c1-15(2)13-20(22(28)25-18-12-8-7-11-17(18)23(29)30)26-21(27)19(24-3)14-16-9-5-4-6-10-16/h4-12,15,19-20,24H,13-14H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyUBDWLHPISVQREF-UHFFFAOYSA-N
XLogP2.68
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
(2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 70540620
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide
CID 46853792
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654
2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 46853768
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluoroanilino)benzamide
CID 46853789
2-[[2-(methylamino)-3-phenylpropanoyl]amino]butanamide
CID 174410015
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid (CID 162945768) is 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid is CNC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid?
The InChIKey is UBDWLHPISVQREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15(2)13-20(22(28)25-18-12-8-7-11-17(18)23(29)30)26-21(27)19(24-3)14-16-9-5-4-6-10-16/h4-12,15,19-20,24H,13-14H2,1-3H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid?
2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid is sourced from PubChem (CID 162945768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).