(2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid

C17H26N2O3 — CID 119359449

IUPAC(2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid
SMILESCCCCN(C)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-5-6-11-19(4)14-9-7-13(8-10-14)16(20)18-15(12(2)3)17(21)22/h7-10,12,15H,5-6,11H2,1-4H3,(H,18,20)(H,21,22)/t15-/m0/s1
InChIKeyUZTDCFXEWDOXDU-HNNXBMFYSA-N
MW306.41 g/mol
LogP2.76
Rot. Bonds8

About (2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 119359449) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid
PubChem CID119359449
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid
SMILESCCCCN(C)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-5-6-11-19(4)14-9-7-13(8-10-14)16(20)18-15(12(2)3)17(21)22/h7-10,12,15H,5-6,11H2,1-4H3,(H,18,20)(H,21,22)/t15-/m0/s1
InChIKeyUZTDCFXEWDOXDU-HNNXBMFYSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[[4-[methyl(propyl)amino]benzoyl]amino]butanoic acid
CID 119369470
(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 119368577
N-[1-[butyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 78795819
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid
CID 119170436
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
CID 119359676
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
N-(1-aminopropan-2-yl)-4-[butyl(methyl)amino]-N-methylbenzamide;dihydrochloride
CID 119583131
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
4-[butyl(methyl)amino]-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111445696
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid (CID 119359449) is (2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid is CCCCN(C)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is UZTDCFXEWDOXDU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-6-11-19(4)14-9-7-13(8-10-14)16(20)18-15(12(2)3)17(21)22/h7-10,12,15H,5-6,11H2,1-4H3,(H,18,20)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[butyl(methyl)amino]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119359449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).