(2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid

C14H19NO6 — CID 25198738

IUPAC(2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid
SMILESCOCO[C@H](C)[C@H](NC(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H19NO6/c1-9(21-8-19-2)12(14(17)18)15-13(16)10-4-6-11(20-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)/t9-,12+/m1/s1
InChIKeyXNACSVZJJKISQW-SKDRFNHKSA-N
MW297.31 g/mol
LogP0.89
Rot. Bonds8

About (2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid

(2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid (PubChem CID 25198738) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid
PubChem CID25198738
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid
SMILESCOCO[C@H](C)[C@H](NC(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H19NO6/c1-9(21-8-19-2)12(14(17)18)15-13(16)10-4-6-11(20-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)/t9-,12+/m1/s1
InChIKeyXNACSVZJJKISQW-SKDRFNHKSA-N
XLogP0.89
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanedioic acid
CID 54549450
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-methoxybenzamide
CID 58343536
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
N-[1-(butylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3944138
2-(4-methoxyphenyl)-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]acetic acid
CID 120530324
N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7613130
3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 43238754
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
3-methyl-2-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 43092234
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid?
The IUPAC name of (2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid (CID 25198738) is (2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid is COCO[C@H](C)[C@H](NC(=O)c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid?
The InChIKey is XNACSVZJJKISQW-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H19NO6/c1-9(21-8-19-2)12(14(17)18)15-13(16)10-4-6-11(20-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)/t9-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid?
(2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-methoxybenzoyl)amino]-3-(methoxymethoxy)butanoic acid is sourced from PubChem (CID 25198738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).