(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid

C16H15NO7 — CID 169205452

IUPAC(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid
SMILESCOc1ccccc1-c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o1
InChIInChI=1S/C16H15NO7/c1-23-11-5-3-2-4-9(11)12-6-7-13(24-12)15(20)17-10(16(21)22)8-14(18)19/h2-7,10H,8H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t10-/m0/s1
InChIKeyWJALLYLWMWFLJY-JTQLQIEISA-N
MW333.30 g/mol
LogP1.61
Rot. Bonds7

About (2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid

(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid (PubChem CID 169205452) has the molecular formula C16H15NO7 and a molecular weight of 333.30 g/mol. Its IUPAC name is (2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid
PubChem CID169205452
Molecular FormulaC16H15NO7
Molecular Weight333.30 g/mol
Exact Mass333.08
IUPAC Name(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid
SMILESCOc1ccccc1-c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o1
InChIInChI=1S/C16H15NO7/c1-23-11-5-3-2-4-9(11)12-6-7-13(24-12)15(20)17-10(16(21)22)8-14(18)19/h2-7,10H,8H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t10-/m0/s1
InChIKeyWJALLYLWMWFLJY-JTQLQIEISA-N
XLogP1.61
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanoic acid
CID 170211559
(2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid
CID 169205444
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
(2R)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272
(2S)-2-[[5-(2-aminophenyl)furan-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
CID 69098326
N-[(2S)-1-amino-1-oxopropan-2-yl]-5-[2-(trifluoromethoxy)phenyl]furan-2-carboxamide
CID 99823870
(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
CID 100914230
N-[N'-[[amino-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]methylidene]amino]carbamimidoyl]-5-(3-methoxyphenyl)furan-2-carboxamide
CID 173108252
2-[[5-(4-ethylphenyl)furan-2-carbonyl]amino]butanoic acid
CID 119223716
(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70138157
(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 119368356
4-amino-2-[(5-methylfuran-2-carbonyl)amino]-4-oxobutanoic acid
CID 43183438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid (CID 169205452) is (2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid is COc1ccccc1-c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o1.
What is the InChIKey of (2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid?
The InChIKey is WJALLYLWMWFLJY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15NO7/c1-23-11-5-3-2-4-9(11)12-6-7-13(24-12)15(20)17-10(16(21)22)8-14(18)19/h2-7,10H,8H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid?
(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid has a molecular weight of 333.30 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 169205452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).