(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid

C15H21NO5 — CID 104965093

IUPAC(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
SMILESCc1cccc(OCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C15H21NO5/c1-10-5-3-6-12(9-10)21-8-4-7-13(18)16-14(11(2)17)15(19)20/h3,5-6,9,11,14,17H,4,7-8H2,1-2H3,(H,16,18)(H,19,20)/t11-,14+/m1/s1
InChIKeyNRCJTJAQQBSIFH-RISCZKNCSA-N
MW295.33 g/mol
LogP1.10
Rot. Bonds8

About (2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid (PubChem CID 104965093) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
PubChem CID104965093
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
SMILESCc1cccc(OCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C15H21NO5/c1-10-5-3-6-12(9-10)21-8-4-7-13(18)16-14(11(2)17)15(19)20/h3,5-6,9,11,14,17H,4,7-8H2,1-2H3,(H,16,18)(H,19,20)/t11-,14+/m1/s1
InChIKeyNRCJTJAQQBSIFH-RISCZKNCSA-N
XLogP1.10
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.10
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

3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
CID 119359981
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
N-(1-hydroxybutan-2-yl)-4-(3-methylphenoxy)butanamide
CID 43390335
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide
CID 103798718
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(3-methylphenoxy)butanamide
CID 46469859
(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
CID 61143659

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid (CID 104965093) is (2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid is Cc1cccc(OCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid?
The InChIKey is NRCJTJAQQBSIFH-RISCZKNCSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10-5-3-6-12(9-10)21-8-4-7-13(18)16-14(11(2)17)15(19)20/h3,5-6,9,11,14,17H,4,7-8H2,1-2H3,(H,16,18)(H,19,20)/t11-,14+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid is sourced from PubChem (CID 104965093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).