(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid

C14H20Cl2N2O2S — CID 21139732

IUPAC(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C14H20Cl2N2O2S/c15-5-7-18(8-6-16)12-3-1-11(2-4-12)9-21-10-13(17)14(19)20/h1-4,13H,5-10,17H2,(H,19,20)/t13-/m0/s1
InChIKeyJBBJXJJIYKNJFV-ZDUSSCGKSA-N
MW351.30 g/mol
LogP2.62
Rot. Bonds10

About (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid

(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 21139732) has the molecular formula C14H20Cl2N2O2S and a molecular weight of 351.30 g/mol. Its IUPAC name is (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID21139732
Molecular FormulaC14H20Cl2N2O2S
Molecular Weight351.30 g/mol
Exact Mass350.06
IUPAC Name(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C14H20Cl2N2O2S/c15-5-7-18(8-6-16)12-3-1-11(2-4-12)9-21-10-13(17)14(19)20/h1-4,13H,5-10,17H2,(H,19,20)/t13-/m0/s1
InChIKeyJBBJXJJIYKNJFV-ZDUSSCGKSA-N
XLogP2.62
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
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'}

Analyze (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]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

Related Compounds

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
CID 3289293
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
CID 15453666
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
CID 87120049
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
CID 54430735
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 21139732) is (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid is N[C@@H](CSCc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is JBBJXJJIYKNJFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2S/c15-5-7-18(8-6-16)12-3-1-11(2-4-12)9-21-10-13(17)14(19)20/h1-4,13H,5-10,17H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 351.30 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 21139732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).