5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid

C12H14ClN3O5 — CID 61162189

IUPAC5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)C(N)CC(N)=O)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H14ClN3O5/c1-21-9-4-8(6(13)2-5(9)12(19)20)16-11(18)7(14)3-10(15)17/h2,4,7H,3,14H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyDIBZKNICDVTDTC-UHFFFAOYSA-N
MW315.71 g/mol
LogP0.19
Rot. Bonds6

About 5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid

5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid (PubChem CID 61162189) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is 5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
PubChem CID61162189
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)C(N)CC(N)=O)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H14ClN3O5/c1-21-9-4-8(6(13)2-5(9)12(19)20)16-11(18)7(14)3-10(15)17/h2,4,7H,3,14H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyDIBZKNICDVTDTC-UHFFFAOYSA-N
XLogP0.19
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517466
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
CID 115411602
4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61158455
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid (CID 61162189) is 5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid is COc1cc(NC(=O)C(N)CC(N)=O)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid?
The InChIKey is DIBZKNICDVTDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5/c1-21-9-4-8(6(13)2-5(9)12(19)20)16-11(18)7(14)3-10(15)17/h2,4,7H,3,14H2,1H3,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid?
5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid has a molecular weight of 315.71 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid is sourced from PubChem (CID 61162189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).