4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid

C15H21ClN2O3 — CID 103237649

IUPAC4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
SMILESCC(C)CC(C)NCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-9(2)6-10(3)17-8-14(19)18-13-7-11(15(20)21)4-5-12(13)16/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyMTLCZYUZGREDKF-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.00
Rot. Bonds7

About 4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid

4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid (PubChem CID 103237649) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
PubChem CID103237649
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
SMILESCC(C)CC(C)NCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-9(2)6-10(3)17-8-14(19)18-13-7-11(15(20)21)4-5-12(13)16/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyMTLCZYUZGREDKF-UHFFFAOYSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
CID 103251048
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 103242980
3-(5-aminohexanoylamino)-4-chlorobenzoic acid
CID 82852012
3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 106178119
3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 114231235
4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
CID 103235957
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid (CID 103237649) is 4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid is CC(C)CC(C)NCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid?
The InChIKey is MTLCZYUZGREDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-9(2)6-10(3)17-8-14(19)18-13-7-11(15(20)21)4-5-12(13)16/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 103237649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).