(2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid

C17H27NO5 — CID 118267847

IUPAC(2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid
SMILESCCCCOc1ccc([C@@H](O)[C@H](N)C(=O)O)cc1OCCCC
InChIInChI=1S/C17H27NO5/c1-3-5-9-22-13-8-7-12(16(19)15(18)17(20)21)11-14(13)23-10-6-4-2/h7-8,11,15-16,19H,3-6,9-10,18H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyKRVLHZRMLAXWJV-JKSUJKDBSA-N
MW325.41 g/mol
LogP2.49
Rot. Bonds11

About (2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid

(2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid (PubChem CID 118267847) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid
PubChem CID118267847
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid
SMILESCCCCOc1ccc([C@@H](O)[C@H](N)C(=O)O)cc1OCCCC
InChIInChI=1S/C17H27NO5/c1-3-5-9-22-13-8-7-12(16(19)15(18)17(20)21)11-14(13)23-10-6-4-2/h7-8,11,15-16,19H,3-6,9-10,18H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyKRVLHZRMLAXWJV-JKSUJKDBSA-N
XLogP2.49
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(4-butoxy-3-ethoxyphenyl)acetic acid
CID 7139571
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
CID 7139531
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
2-amino-2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 16641918
ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
CID 70351528
2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 119736427
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
1-(3,4-dipentoxyphenyl)pentan-1-ol
CID 54470953
1-(4-butoxy-3-ethoxyphenyl)butan-1-ol
CID 83952160
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid (CID 118267847) is (2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid is CCCCOc1ccc([C@@H](O)[C@H](N)C(=O)O)cc1OCCCC.
What is the InChIKey of (2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid?
The InChIKey is KRVLHZRMLAXWJV-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H27NO5/c1-3-5-9-22-13-8-7-12(16(19)15(18)17(20)21)11-14(13)23-10-6-4-2/h7-8,11,15-16,19H,3-6,9-10,18H2,1-2H3,(H,20,21)/t15-,16+/m0/s1.
What are the key properties of (2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid?
(2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 118267847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).