(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid

C13H20N2O3 — CID 142948465

IUPAC(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
SMILESNCCCCOc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O3/c14-7-1-2-8-18-11-5-3-10(4-6-11)9-12(15)13(16)17/h3-6,12H,1-2,7-9,14-15H2,(H,16,17)/t12-/m0/s1
InChIKeyJHAXUECUGGKGKV-LBPRGKRZSA-N
MW252.31 g/mol
LogP0.76
Rot. Bonds8

About (2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid

(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid (PubChem CID 142948465) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
PubChem CID142948465
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
SMILESNCCCCOc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O3/c14-7-1-2-8-18-11-5-3-10(4-6-11)9-12(15)13(16)17/h3-6,12H,1-2,7-9,14-15H2,(H,16,17)/t12-/m0/s1
InChIKeyJHAXUECUGGKGKV-LBPRGKRZSA-N
XLogP0.76
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
CID 88967264
CID 88967264
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
2-amino-3-[4-[2-(oxomethylamino)ethoxy]phenyl]propanoic acid;fermium
CID 178135006
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
CID 70675127
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid (CID 142948465) is (2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid is NCCCCOc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid?
The InChIKey is JHAXUECUGGKGKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-7-1-2-8-18-11-5-3-10(4-6-11)9-12(15)13(16)17/h3-6,12H,1-2,7-9,14-15H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid is sourced from PubChem (CID 142948465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).