(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid

C15H22Cl2N2O3 — CID 100964442

IUPAC(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(N(CCCl)CCOCCCl)cc1)C(=O)O
InChIInChI=1S/C15H22Cl2N2O3/c16-5-7-19(8-10-22-9-6-17)13-3-1-12(2-4-13)11-14(18)15(20)21/h1-4,14H,5-11,18H2,(H,20,21)/t14-/m0/s1
InChIKeyQSEZWRRLZVYGRN-AWEZNQCLSA-N
MW349.26 g/mol
LogP1.94
Rot. Bonds11

About (2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid (PubChem CID 100964442) has the molecular formula C15H22Cl2N2O3 and a molecular weight of 349.26 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
PubChem CID100964442
Molecular FormulaC15H22Cl2N2O3
Molecular Weight349.26 g/mol
Exact Mass348.10
IUPAC Name(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(N(CCCl)CCOCCCl)cc1)C(=O)O
InChIInChI=1S/C15H22Cl2N2O3/c16-5-7-19(8-10-22-9-6-17)13-3-1-12(2-4-13)11-14(18)15(20)21/h1-4,14H,5-11,18H2,(H,20,21)/t14-/m0/s1
InChIKeyQSEZWRRLZVYGRN-AWEZNQCLSA-N
XLogP1.94
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 51.94
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
(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-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
CID 54430735
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 21139732
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
CID 66698310
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
CID 10412877
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol
CID 145293731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid (CID 100964442) is (2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid is N[C@@H](Cc1ccc(N(CCCl)CCOCCCl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid?
The InChIKey is QSEZWRRLZVYGRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22Cl2N2O3/c16-5-7-19(8-10-22-9-6-17)13-3-1-12(2-4-13)11-14(18)15(20)21/h1-4,14H,5-11,18H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid has a molecular weight of 349.26 g/mol, XLogP of 1.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 100964442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).