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

C14H20Cl2N2O3 — CID 118276548

IUPAC(3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
SMILESN[C@H](COc1ccccc1N(CCCl)CCCl)CC(=O)O
InChIInChI=1S/C14H20Cl2N2O3/c15-5-7-18(8-6-16)12-3-1-2-4-13(12)21-10-11(17)9-14(19)20/h1-4,11H,5-10,17H2,(H,19,20)/t11-/m0/s1
InChIKeyVPMVRLZRWZKIKR-NSHDSACASA-N
MW335.23 g/mol
LogP2.15
Rot. Bonds10

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

(3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid (PubChem CID 118276548) has the molecular formula C14H20Cl2N2O3 and a molecular weight of 335.23 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
PubChem CID118276548
Molecular FormulaC14H20Cl2N2O3
Molecular Weight335.23 g/mol
Exact Mass334.09
IUPAC Name(3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
SMILESN[C@H](COc1ccccc1N(CCCl)CCCl)CC(=O)O
InChIInChI=1S/C14H20Cl2N2O3/c15-5-7-18(8-6-16)12-3-1-2-4-13(12)21-10-11(17)9-14(19)20/h1-4,11H,5-10,17H2,(H,19,20)/t11-/m0/s1
InChIKeyVPMVRLZRWZKIKR-NSHDSACASA-N
XLogP2.15
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
CID 126511033
3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane
CID 145252014
3-amino-4-(2,6-dichlorophenoxy)butanoic acid
CID 82133532
CID 131879696
CID 131879696
3-hydroxy-4-(2-hydroxyphenoxy)butanoic acid
CID 105465740
(3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid
CID 54086744
3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid
CID 112511333
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid
CID 126510912
methyl 3-amino-4-(2-ethylphenoxy)butanoate
CID 116821280
2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide
CID 45260144
(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
CID 170364791
3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
CID 59189683

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid (CID 118276548) is (3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid is N[C@H](COc1ccccc1N(CCCl)CCCl)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid?
The InChIKey is VPMVRLZRWZKIKR-NSHDSACASA-N. The full InChI is InChI=1S/C14H20Cl2N2O3/c15-5-7-18(8-6-16)12-3-1-2-4-13(12)21-10-11(17)9-14(19)20/h1-4,11H,5-10,17H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid?
(3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid has a molecular weight of 335.23 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid is sourced from PubChem (CID 118276548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).