3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid

C13H17ClN2O5 — CID 170872869

IUPAC3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid
SMILESNC(CC(=O)O)C(Oc1ccc(Cl)cc1)C(N)CC(=O)O
InChIInChI=1S/C13H17ClN2O5/c14-7-1-3-8(4-2-7)21-13(9(15)5-11(17)18)10(16)6-12(19)20/h1-4,9-10,13H,5-6,15-16H2,(H,17,18)(H,19,20)
InChIKeyQSEHQKUHENUMGZ-UHFFFAOYSA-N
MW316.74 g/mol
LogP0.69
Rot. Bonds8

About 3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid

3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid (PubChem CID 170872869) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid.

Molecular Properties

Compound Name3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid
PubChem CID170872869
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid
SMILESNC(CC(=O)O)C(Oc1ccc(Cl)cc1)C(N)CC(=O)O
InChIInChI=1S/C13H17ClN2O5/c14-7-1-3-8(4-2-7)21-13(9(15)5-11(17)18)10(16)6-12(19)20/h1-4,9-10,13H,5-6,15-16H2,(H,17,18)(H,19,20)
InChIKeyQSEHQKUHENUMGZ-UHFFFAOYSA-N
XLogP0.69
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid
CID 170872427
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid
CID 21435191
4-amino-3-(4-chlorophenyl)hexanoic acid
CID 66099214
2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride
CID 89350201
3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid
CID 117034731
4-(4-chlorophenoxy)pentan-2-one
CID 64698945
3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid
CID 123277287
3-amino-4-(4-chloro-N-methylanilino)butanoic acid
CID 115241545
3-acetyloxy-2-(4-chlorophenoxy)propanoic acid
CID 172798358
3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 116957906
(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1263720

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid?
The IUPAC name of 3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid (CID 170872869) is 3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid.
What is the SMILES notation for 3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid?
The canonical SMILES for 3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid is NC(CC(=O)O)C(Oc1ccc(Cl)cc1)C(N)CC(=O)O.
What is the InChIKey of 3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid?
The InChIKey is QSEHQKUHENUMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c14-7-1-3-8(4-2-7)21-13(9(15)5-11(17)18)10(16)6-12(19)20/h1-4,9-10,13H,5-6,15-16H2,(H,17,18)(H,19,20).
What are the key properties of 3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid?
3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid has a molecular weight of 316.74 g/mol, XLogP of 0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid is sourced from PubChem (CID 170872869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).