(2S)-2-aminopentanedioic acid;4-chloroaniline

C11H15ClN2O4 — CID 70375462

IUPAC(2S)-2-aminopentanedioic acid;4-chloroaniline
SMILESN[C@@H](CCC(=O)O)C(=O)O.Nc1ccc(Cl)cc1
InChIInChI=1S/C6H6ClN.C5H9NO4/c7-5-1-3-6(8)4-2-5;6-3(5(9)10)1-2-4(7)8/h1-4H,8H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyNDOGKIPILOWZJX-HVDRVSQOSA-N
MW274.70 g/mol
LogP1.19
Rot. Bonds4

About (2S)-2-aminopentanedioic acid;4-chloroaniline

(2S)-2-aminopentanedioic acid;4-chloroaniline (PubChem CID 70375462) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;4-chloroaniline.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;4-chloroaniline
PubChem CID70375462
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name(2S)-2-aminopentanedioic acid;4-chloroaniline
SMILESN[C@@H](CCC(=O)O)C(=O)O.Nc1ccc(Cl)cc1
InChIInChI=1S/C6H6ClN.C5H9NO4/c7-5-1-3-6(8)4-2-5;6-3(5(9)10)1-2-4(7)8/h1-4H,8H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyNDOGKIPILOWZJX-HVDRVSQOSA-N
XLogP1.19
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162327890
strontium;(2R)-2-aminopentanedioic acid;hydride
CID 173074924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;4-chloroaniline?
The IUPAC name of (2S)-2-aminopentanedioic acid;4-chloroaniline (CID 70375462) is (2S)-2-aminopentanedioic acid;4-chloroaniline.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;4-chloroaniline?
The canonical SMILES for (2S)-2-aminopentanedioic acid;4-chloroaniline is N[C@@H](CCC(=O)O)C(=O)O.Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-aminopentanedioic acid;4-chloroaniline?
The InChIKey is NDOGKIPILOWZJX-HVDRVSQOSA-N. The full InChI is InChI=1S/C6H6ClN.C5H9NO4/c7-5-1-3-6(8)4-2-5;6-3(5(9)10)1-2-4(7)8/h1-4H,8H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1.
What are the key properties of (2S)-2-aminopentanedioic acid;4-chloroaniline?
(2S)-2-aminopentanedioic acid;4-chloroaniline has a molecular weight of 274.70 g/mol, XLogP of 1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;4-chloroaniline is sourced from PubChem (CID 70375462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).