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

C21H35Cl2N3O4 — CID 3042771

IUPAC2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO
InChIInChI=1S/C19H28Cl2N2O3.C2H7NO/c1-2-3-4-5-18(24)22-17(19(25)26)14-15-6-8-16(9-7-15)23(12-10-20)13-11-21;3-1-2-4/h6-9,17H,2-5,10-14H2,1H3,(H,22,24)(H,25,26);4H,1-3H2/t17-;/m0./s1
InChIKeyLJXDDBRGHBSLBW-LMOVPXPDSA-N
MW464.43 g/mol
LogP2.60
Rot. Bonds14

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

2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid (PubChem CID 3042771) has the molecular formula C21H35Cl2N3O4 and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid.

Molecular Properties

Compound Name2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid
PubChem CID3042771
Molecular FormulaC21H35Cl2N3O4
Molecular Weight464.43 g/mol
Exact Mass463.20
IUPAC Name2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO
InChIInChI=1S/C19H28Cl2N2O3.C2H7NO/c1-2-3-4-5-18(24)22-17(19(25)26)14-15-6-8-16(9-7-15)23(12-10-20)13-11-21;3-1-2-4/h6-9,17H,2-5,10-14H2,1H3,(H,22,24)(H,25,26);4H,1-3H2/t17-;/m0./s1
InChIKeyLJXDDBRGHBSLBW-LMOVPXPDSA-N
XLogP2.60
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 52.60
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-(hexanoylamino)propanoic acid?
The IUPAC name of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid (CID 3042771) is 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid.
What is the SMILES notation for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid?
The canonical SMILES for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid is CCCCCC(=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-(hexanoylamino)propanoic acid?
The InChIKey is LJXDDBRGHBSLBW-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H28Cl2N2O3.C2H7NO/c1-2-3-4-5-18(24)22-17(19(25)26)14-15-6-8-16(9-7-15)23(12-10-20)13-11-21;3-1-2-4/h6-9,17H,2-5,10-14H2,1H3,(H,22,24)(H,25,26);4H,1-3H2/t17-;/m0./s1.
What are the key properties of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid?
2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid has a molecular weight of 464.43 g/mol, XLogP of 2.60, 14 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-(hexanoylamino)propanoic acid is sourced from PubChem (CID 3042771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).