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

C15H21NO5 — CID 107834348

IUPAC(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid
SMILESCc1ccccc1OCCCC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C15H21NO5/c1-11-5-2-3-6-13(11)21-10-4-7-14(18)16-9-8-12(17)15(19)20/h2-3,5-6,12,17H,4,7-10H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyZYBIWIMXJVYQDZ-LBPRGKRZSA-N
MW295.33 g/mol
LogP1.11
Rot. Bonds9

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

(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid (PubChem CID 107834348) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid
PubChem CID107834348
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid
SMILESCc1ccccc1OCCCC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C15H21NO5/c1-11-5-2-3-6-13(11)21-10-4-7-14(18)16-9-8-12(17)15(19)20/h2-3,5-6,12,17H,4,7-10H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyZYBIWIMXJVYQDZ-LBPRGKRZSA-N
XLogP1.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.11
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

N-(3-methoxypropyl)-4-(2-methylphenoxy)butanamide
CID 127115832
N-[2-(2-methylphenoxy)ethyl]-4-phenylbutanamide
CID 60538344
2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
CID 119242493
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219
4-(2-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 19174762
4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
CID 119253595
4-(methylamino)-N-[3-(2-methylphenoxy)propyl]butanamide;hydrochloride
CID 119772252
(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
CID 107563152
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
N-[2-(2-methylphenoxy)ethyl]-3-phenylpropanamide
CID 600522
4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide
CID 108539361
2,5-dichloro-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide
CID 108541813

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid (CID 107834348) is (2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid is Cc1ccccc1OCCCC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid?
The InChIKey is ZYBIWIMXJVYQDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO5/c1-11-5-2-3-6-13(11)21-10-4-7-14(18)16-9-8-12(17)15(19)20/h2-3,5-6,12,17H,4,7-10H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid?
(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid is sourced from PubChem (CID 107834348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).