4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid

C13H17ClN2O4 — CID 79012377

IUPAC4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)[C@H](N)C(C)C)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-6(2)11(15)12(17)16-9-5-10(20-3)7(13(18)19)4-8(9)14/h4-6,11H,15H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyUBIHHPNVNFZASK-LLVKDONJSA-N
MW300.74 g/mol
LogP1.97
Rot. Bonds5

About 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid

4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid (PubChem CID 79012377) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
PubChem CID79012377
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)[C@H](N)C(C)C)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-6(2)11(15)12(17)16-9-5-10(20-3)7(13(18)19)4-8(9)14/h4-6,11H,15H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyUBIHHPNVNFZASK-LLVKDONJSA-N
XLogP1.97
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid with MolForge

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Related Compounds

4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
CID 61162189
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517466
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60860077
(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide
CID 104727039
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 46568251

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid (CID 79012377) is 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid is COc1cc(NC(=O)[C@H](N)C(C)C)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid?
The InChIKey is UBIHHPNVNFZASK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-6(2)11(15)12(17)16-9-5-10(20-3)7(13(18)19)4-8(9)14/h4-6,11H,15H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid?
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 79012377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).