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

C20H33Cl2N3O5 — CID 3042781

IUPAC2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid
SMILESCCC(C)OC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO
InChIInChI=1S/C18H26Cl2N2O4.C2H7NO/c1-3-13(2)26-18(25)21-16(17(23)24)12-14-4-6-15(7-5-14)22(10-8-19)11-9-20;3-1-2-4/h4-7,13,16H,3,8-12H2,1-2H3,(H,21,25)(H,23,24);4H,1-3H2/t13?,16-;/m0./s1
InChIKeyQSVGPKFALQTMOK-GPPWNDLUSA-N
MW466.41 g/mol
LogP2.43
Rot. Bonds12

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

2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid (PubChem CID 3042781) has the molecular formula C20H33Cl2N3O5 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid
PubChem CID3042781
Molecular FormulaC20H33Cl2N3O5
Molecular Weight466.41 g/mol
Exact Mass465.18
IUPAC Name2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid
SMILESCCC(C)OC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO
InChIInChI=1S/C18H26Cl2N2O4.C2H7NO/c1-3-13(2)26-18(25)21-16(17(23)24)12-14-4-6-15(7-5-14)22(10-8-19)11-9-20;3-1-2-4/h4-7,13,16H,3,8-12H2,1-2H3,(H,21,25)(H,23,24);4H,1-3H2/t13?,16-;/m0./s1
InChIKeyQSVGPKFALQTMOK-GPPWNDLUSA-N
XLogP2.43
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid?
The IUPAC name of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid (CID 3042781) is 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid?
The canonical SMILES for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid is CCC(C)OC(=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-(butan-2-yloxycarbonylamino)propanoic acid?
The InChIKey is QSVGPKFALQTMOK-GPPWNDLUSA-N. The full InChI is InChI=1S/C18H26Cl2N2O4.C2H7NO/c1-3-13(2)26-18(25)21-16(17(23)24)12-14-4-6-15(7-5-14)22(10-8-19)11-9-20;3-1-2-4/h4-7,13,16H,3,8-12H2,1-2H3,(H,21,25)(H,23,24);4H,1-3H2/t13?,16-;/m0./s1.
What are the key properties of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid?
2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid has a molecular weight of 466.41 g/mol, XLogP of 2.43, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid is sourced from PubChem (CID 3042781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).