4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid

C14H20N2O3 — CID 61160853

IUPAC4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
SMILESCC(C)[C@H](N)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-8-7-10-3-5-11(6-4-10)14(18)19/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyFBUHALGAHQJQNK-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.03
Rot. Bonds6

About 4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid

4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid (PubChem CID 61160853) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
PubChem CID61160853
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
SMILESCC(C)[C@H](N)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-8-7-10-3-5-11(6-4-10)14(18)19/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyFBUHALGAHQJQNK-LBPRGKRZSA-N
XLogP1.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 94689619
(2R)-2-amino-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 79013339
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
2-amino-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119263480
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 62837304
4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
CID 119168661
(2R)-2-amino-3-methyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 79013185
2-amino-3-methyl-N-(2-thiophen-3-ylethyl)butanamide;hydrochloride
CID 119288925
4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
CID 120684378
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid (CID 61160853) is 4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid is CC(C)[C@H](N)C(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid?
The InChIKey is FBUHALGAHQJQNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-8-7-10-3-5-11(6-4-10)14(18)19/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of 4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid?
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 61160853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).