(2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid

C13H19ClN2O3 — CID 11219908

IUPAC(2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(N(CCO)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H19ClN2O3/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19/h1-4,12,17H,5-9,15H2,(H,18,19)/t12-/m0/s1
InChIKeyCPWJECQKVRUIOI-LBPRGKRZSA-N
MW286.76 g/mol
LogP0.68
Rot. Bonds8

About (2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid (PubChem CID 11219908) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid
PubChem CID11219908
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name(2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(N(CCO)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H19ClN2O3/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19/h1-4,12,17H,5-9,15H2,(H,18,19)/t12-/m0/s1
InChIKeyCPWJECQKVRUIOI-LBPRGKRZSA-N
XLogP0.68
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid (CID 11219908) is (2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid is N[C@@H](Cc1ccc(N(CCO)CCCl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid?
The InChIKey is CPWJECQKVRUIOI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19/h1-4,12,17H,5-9,15H2,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid has a molecular weight of 286.76 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 11219908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).