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

C17H27Cl2N3O4 — CID 3042770

IUPAC(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol
SMILESCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO
InChIInChI=1S/C15H20Cl2N2O3.C2H7NO/c1-11(20)18-14(15(21)22)10-12-2-4-13(5-3-12)19(8-6-16)9-7-17;3-1-2-4/h2-5,14H,6-10H2,1H3,(H,18,20)(H,21,22);4H,1-3H2/t14-;/m0./s1
InChIKeyPYCNRQQUHBHABK-UQKRIMTDSA-N
MW408.33 g/mol
LogP1.04
Rot. Bonds10

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

(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol (PubChem CID 3042770) has the molecular formula C17H27Cl2N3O4 and a molecular weight of 408.33 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol
PubChem CID3042770
Molecular FormulaC17H27Cl2N3O4
Molecular Weight408.33 g/mol
Exact Mass407.14
IUPAC Name(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol
SMILESCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO
InChIInChI=1S/C15H20Cl2N2O3.C2H7NO/c1-11(20)18-14(15(21)22)10-12-2-4-13(5-3-12)19(8-6-16)9-7-17;3-1-2-4/h2-5,14H,6-10H2,1H3,(H,18,20)(H,21,22);4H,1-3H2/t14-;/m0./s1
InChIKeyPYCNRQQUHBHABK-UQKRIMTDSA-N
XLogP1.04
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 51.04
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol?
The IUPAC name of (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol (CID 3042770) is (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol.
What is the SMILES notation for (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol?
The canonical SMILES for (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol is CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.NCCO.
What is the InChIKey of (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol?
The InChIKey is PYCNRQQUHBHABK-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3.C2H7NO/c1-11(20)18-14(15(21)22)10-12-2-4-13(5-3-12)19(8-6-16)9-7-17;3-1-2-4/h2-5,14H,6-10H2,1H3,(H,18,20)(H,21,22);4H,1-3H2/t14-;/m0./s1.
What are the key properties of (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol?
(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol has a molecular weight of 408.33 g/mol, XLogP of 1.04, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-aminoethanol is sourced from PubChem (CID 3042770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).