(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid

C15H22Cl2N2O2 — CID 118276683

IUPAC(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid
SMILESCc1ccc(N(CCCl)CCCl)cc1C[C@H](N)CC(=O)O
InChIInChI=1S/C15H22Cl2N2O2/c1-11-2-3-14(19(6-4-16)7-5-17)9-12(11)8-13(18)10-15(20)21/h2-3,9,13H,4-8,10,18H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyCWYYHMPCMCTGFA-ZDUSSCGKSA-N
MW333.26 g/mol
LogP2.62
Rot. Bonds9

About (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid

(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid (PubChem CID 118276683) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid
PubChem CID118276683
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Name(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid
SMILESCc1ccc(N(CCCl)CCCl)cc1C[C@H](N)CC(=O)O
InChIInChI=1S/C15H22Cl2N2O2/c1-11-2-3-14(19(6-4-16)7-5-17)9-12(11)8-13(18)10-15(20)21/h2-3,9,13H,4-8,10,18H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyCWYYHMPCMCTGFA-ZDUSSCGKSA-N
XLogP2.62
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid (CID 118276683) is (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid is Cc1ccc(N(CCCl)CCCl)cc1C[C@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid?
The InChIKey is CWYYHMPCMCTGFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22Cl2N2O2/c1-11-2-3-14(19(6-4-16)7-5-17)9-12(11)8-13(18)10-15(20)21/h2-3,9,13H,4-8,10,18H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid?
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid has a molecular weight of 333.26 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid is sourced from PubChem (CID 118276683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).