4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid

C13H19NO3 — CID 79250551

IUPAC4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N[C@H](CO)C(C)C
InChIInChI=1S/C13H19NO3/c1-8(2)12(7-15)14-11-5-4-10(13(16)17)6-9(11)3/h4-6,8,12,14-15H,7H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyJOJPMKQCSFAETL-GFCCVEGCSA-N
MW237.30 g/mol
LogP2.12
Rot. Bonds5

About 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid

4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid (PubChem CID 79250551) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
PubChem CID79250551
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N[C@H](CO)C(C)C
InChIInChI=1S/C13H19NO3/c1-8(2)12(7-15)14-11-5-4-10(13(16)17)6-9(11)3/h4-6,8,12,14-15H,7H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyJOJPMKQCSFAETL-GFCCVEGCSA-N
XLogP2.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79245827
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098
3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789140
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
CID 62709297
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79250086
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
CID 106148767
4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
CID 82963526
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid (CID 79250551) is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N[C@H](CO)C(C)C.
What is the InChIKey of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid?
The InChIKey is JOJPMKQCSFAETL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(2)12(7-15)14-11-5-4-10(13(16)17)6-9(11)3/h4-6,8,12,14-15H,7H2,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid?
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 79250551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).