2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid

C16H24N2O3 — CID 104548332

IUPAC2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)[C@H](N)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-16(2,3)13(17)14(19)18(4)10-9-11-7-5-6-8-12(11)15(20)21/h5-8,13H,9-10,17H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyGVBWWADHCVKAQQ-ZDUSSCGKSA-N
MW292.38 g/mol
LogP1.76
Rot. Bonds5

About 2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid

2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid (PubChem CID 104548332) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
PubChem CID104548332
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)[C@H](N)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-16(2,3)13(17)14(19)18(4)10-9-11-7-5-6-8-12(11)15(20)21/h5-8,13H,9-10,17H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyGVBWWADHCVKAQQ-ZDUSSCGKSA-N
XLogP1.76
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid
CID 104548382
2-amino-N-benzyl-N,3,3-trimethylbutanamide
CID 76891956
(2S)-2-amino-N-benzyl-N,3,3-trimethylbutanamide
CID 61148158
(2S)-2-amino-N,3,3-trimethyl-N-(3-phenoxypropyl)butanamide
CID 61162984
2-amino-N-[(2-bromophenyl)methyl]-N,3,3-trimethylbutanamide
CID 76895271
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309
2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid
CID 104548346
(2S)-2-amino-N-[(2-chlorophenyl)methyl]-N,3,3-trimethylbutanamide;hydrochloride
CID 119682671

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid (CID 104548332) is 2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)C(=O)[C@H](N)C(C)(C)C.
What is the InChIKey of 2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid?
The InChIKey is GVBWWADHCVKAQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)13(17)14(19)18(4)10-9-11-7-5-6-8-12(11)15(20)21/h5-8,13H,9-10,17H2,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid?
2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104548332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).