3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid

C12H14ClN3O5 — CID 106178119

IUPAC3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
SMILESNC(=O)C(O)CNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClN3O5/c13-7-2-1-6(12(20)21)3-8(7)16-10(18)5-15-4-9(17)11(14)19/h1-3,9,15,17H,4-5H2,(H2,14,19)(H,16,18)(H,20,21)
InChIKeyVUQRDNCVBKWFQM-UHFFFAOYSA-N
MW315.71 g/mol
LogP-0.59
Rot. Bonds7

About 3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid

3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid (PubChem CID 106178119) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is 3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
PubChem CID106178119
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
SMILESNC(=O)C(O)CNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClN3O5/c13-7-2-1-6(12(20)21)3-8(7)16-10(18)5-15-4-9(17)11(14)19/h1-3,9,15,17H,4-5H2,(H2,14,19)(H,16,18)(H,20,21)
InChIKeyVUQRDNCVBKWFQM-UHFFFAOYSA-N
XLogP-0.59
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
CID 103251048
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 114231235
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-hydroxypropanamide
CID 106174844
3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 103242980
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
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
4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
CID 103237649
4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid
CID 103237382

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid (CID 106178119) is 3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid is NC(=O)C(O)CNCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid?
The InChIKey is VUQRDNCVBKWFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5/c13-7-2-1-6(12(20)21)3-8(7)16-10(18)5-15-4-9(17)11(14)19/h1-3,9,15,17H,4-5H2,(H2,14,19)(H,16,18)(H,20,21).
What are the key properties of 3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid?
3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid has a molecular weight of 315.71 g/mol, XLogP of -0.59, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 106178119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).