2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid

C27H47Cl2N3O4 — CID 3042775

IUPAC2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO
InChIInChI=1S/C25H40Cl2N2O3.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-24(30)28-23(25(31)32)20-21-12-14-22(15-13-21)29(18-16-26)19-17-27;3-1-2-4/h12-15,23H,2-11,16-20H2,1H3,(H,28,30)(H,31,32);4H,1-3H2/t23-;/m0./s1
InChIKeyZIYWMAIOEXEKIX-BQAIUKQQSA-N
MW548.60 g/mol
LogP4.94
Rot. Bonds20

About 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid

2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid (PubChem CID 3042775) has the molecular formula C27H47Cl2N3O4 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid.

Molecular Properties

Compound Name2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid
PubChem CID3042775
Molecular FormulaC27H47Cl2N3O4
Molecular Weight548.60 g/mol
Exact Mass547.29
IUPAC Name2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO
InChIInChI=1S/C25H40Cl2N2O3.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-24(30)28-23(25(31)32)20-21-12-14-22(15-13-21)29(18-16-26)19-17-27;3-1-2-4/h12-15,23H,2-11,16-20H2,1H3,(H,28,30)(H,31,32);4H,1-3H2/t23-;/m0./s1
InChIKeyZIYWMAIOEXEKIX-BQAIUKQQSA-N
XLogP4.94
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid?
The IUPAC name of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid (CID 3042775) is 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid.
What is the SMILES notation for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid?
The canonical SMILES for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid is CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO.
What is the InChIKey of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid?
The InChIKey is ZIYWMAIOEXEKIX-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H40Cl2N2O3.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-24(30)28-23(25(31)32)20-21-12-14-22(15-13-21)29(18-16-26)19-17-27;3-1-2-4/h12-15,23H,2-11,16-20H2,1H3,(H,28,30)(H,31,32);4H,1-3H2/t23-;/m0./s1.
What are the key properties of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid?
2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid has a molecular weight of 548.60 g/mol, XLogP of 4.94, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid is sourced from PubChem (CID 3042775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).