2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid

C17H24N2O4 — CID 119211823

IUPAC2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(C(=O)N(C)CC)c1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-5-11(3)14(17(22)23)18-15(20)12-8-7-9-13(10-12)16(21)19(4)6-2/h7-11,14H,5-6H2,1-4H3,(H,18,20)(H,22,23)
InChIKeyPBBNCBGQQPNFRL-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.01
Rot. Bonds7

About 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid

2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid (PubChem CID 119211823) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
PubChem CID119211823
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(C(=O)N(C)CC)c1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-5-11(3)14(17(22)23)18-15(20)12-8-7-9-13(10-12)16(21)19(4)6-2/h7-11,14H,5-6H2,1-4H3,(H,18,20)(H,22,23)
InChIKeyPBBNCBGQQPNFRL-UHFFFAOYSA-N
XLogP2.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-4-methylpentanoic acid
CID 119188321
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218879
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
3-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119211691
2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 119211907

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid (CID 119211823) is 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cccc(C(=O)N(C)CC)c1)C(=O)O.
What is the InChIKey of 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is PBBNCBGQQPNFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-5-11(3)14(17(22)23)18-15(20)12-8-7-9-13(10-12)16(21)19(4)6-2/h7-11,14H,5-6H2,1-4H3,(H,18,20)(H,22,23).
What are the key properties of 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid?
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119211823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).