(2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid

C14H20ClNO3 — CID 154521172

IUPAC(2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CCl)CCCC(O)c1ccccc1
InChIInChI=1S/C14H20ClNO3/c1-11(14(18)19)16(10-15)9-5-8-13(17)12-6-3-2-4-7-12/h2-4,6-7,11,13,17H,5,8-10H2,1H3,(H,18,19)/t11-,13?/m0/s1
InChIKeySUHFIJNDYHPCHQ-AMGKYWFPSA-N
MW285.77 g/mol
LogP2.47
Rot. Bonds8

About (2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid

(2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid (PubChem CID 154521172) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is (2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid
PubChem CID154521172
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name(2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CCl)CCCC(O)c1ccccc1
InChIInChI=1S/C14H20ClNO3/c1-11(14(18)19)16(10-15)9-5-8-13(17)12-6-3-2-4-7-12/h2-4,6-7,11,13,17H,5,8-10H2,1H3,(H,18,19)/t11-,13?/m0/s1
InChIKeySUHFIJNDYHPCHQ-AMGKYWFPSA-N
XLogP2.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid (CID 154521172) is (2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid is C[C@@H](C(=O)O)N(CCl)CCCC(O)c1ccccc1.
What is the InChIKey of (2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid?
The InChIKey is SUHFIJNDYHPCHQ-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-11(14(18)19)16(10-15)9-5-8-13(17)12-6-3-2-4-7-12/h2-4,6-7,11,13,17H,5,8-10H2,1H3,(H,18,19)/t11-,13?/m0/s1.
What are the key properties of (2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid?
(2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid has a molecular weight of 285.77 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[chloromethyl-(4-hydroxy-4-phenylbutyl)amino]propanoic acid is sourced from PubChem (CID 154521172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).