(2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid

C19H23NO7S — CID 170211568

IUPAC(2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(-c2ccc(OCCCS(C)(=O)=O)cc2)o1)C(=O)O
InChIInChI=1S/C19H23NO7S/c1-3-15(19(22)23)20-18(21)17-10-9-16(27-17)13-5-7-14(8-6-13)26-11-4-12-28(2,24)25/h5-10,15H,3-4,11-12H2,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyHGIHREGSMHQLMJ-HNNXBMFYSA-N
MW409.46 g/mol
LogP2.35
Rot. Bonds10

About (2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid

(2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid (PubChem CID 170211568) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is (2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid
PubChem CID170211568
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Name(2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(-c2ccc(OCCCS(C)(=O)=O)cc2)o1)C(=O)O
InChIInChI=1S/C19H23NO7S/c1-3-15(19(22)23)20-18(21)17-10-9-16(27-17)13-5-7-14(8-6-13)26-11-4-12-28(2,24)25/h5-10,15H,3-4,11-12H2,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyHGIHREGSMHQLMJ-HNNXBMFYSA-N
XLogP2.35
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-ethylphenyl)furan-2-carbonyl]amino]butanoic acid
CID 119223716
(2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid
CID 169205444
(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanoic acid
CID 170211559
2-[[5-(methylsulfamoyl)furan-2-carbonyl]amino]butanoic acid
CID 119223928
(2R)-2-[[5-(4-acetylphenyl)furan-2-carbonyl]amino]-4-methylpentanoic acid
CID 119363534
methyl (2S)-3-amino-3-methyl-2-[[4-[4-(3-methylsulfonylpropoxy)phenyl]benzoyl]amino]butanoate
CID 175053137
(2R)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]pentanedioic acid
CID 40814315
2-[(5-ethylfuran-2-carbonyl)amino]-3-methoxypropanoic acid
CID 81077617
N-[1-(3-hydroxycyclobutyl)propyl]-5-(4-methoxyphenyl)furan-2-carboxamide
CID 91779351
5-(4-chlorophenyl)-N-[2-(4-propylphenoxy)ethyl]furan-2-carboxamide
CID 4919266
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 43358779
N-(1-hydroxypropan-2-yl)-5-phenylfuran-2-carboxamide
CID 82118234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid (CID 170211568) is (2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid is CC[C@H](NC(=O)c1ccc(-c2ccc(OCCCS(C)(=O)=O)cc2)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid?
The InChIKey is HGIHREGSMHQLMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-3-15(19(22)23)20-18(21)17-10-9-16(27-17)13-5-7-14(8-6-13)26-11-4-12-28(2,24)25/h5-10,15H,3-4,11-12H2,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid?
(2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid has a molecular weight of 409.46 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-(3-methylsulfonylpropoxy)phenyl]furan-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 170211568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).