(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid

C19H21NO7S — CID 89123680

IUPAC(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
SMILESCCOc1cccc(-c2ccccc2)c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C19H21NO7S/c1-2-27-16-10-6-9-14(13-7-4-3-5-8-13)17(16)18(21)20-15(19(22)23)11-12-28(24,25)26/h3-10,15H,2,11-12H2,1H3,(H,20,21)(H,22,23)(H,24,25,26)/t15-/m0/s1
InChIKeyFVTXOEFFORWXCF-HNNXBMFYSA-N
MW407.44 g/mol
LogP2.21
Rot. Bonds9

About (2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid

(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid (PubChem CID 89123680) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is (2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
PubChem CID89123680
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
SMILESCCOc1cccc(-c2ccccc2)c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C19H21NO7S/c1-2-27-16-10-6-9-14(13-7-4-3-5-8-13)17(16)18(21)20-15(19(22)23)11-12-28(24,25)26/h3-10,15H,2,11-12H2,1H3,(H,20,21)(H,22,23)(H,24,25,26)/t15-/m0/s1
InChIKeyFVTXOEFFORWXCF-HNNXBMFYSA-N
XLogP2.21
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123732
(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123836
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123519
(2R)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]pentanoic acid
CID 107563000
2-[[3-(2-ethoxyphenyl)benzoyl]amino]butanoic acid
CID 120523341
(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87373080
(2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708981
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89178882
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid?
The IUPAC name of (2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid (CID 89123680) is (2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid?
The canonical SMILES for (2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid is CCOc1cccc(-c2ccccc2)c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid?
The InChIKey is FVTXOEFFORWXCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-2-27-16-10-6-9-14(13-7-4-3-5-8-13)17(16)18(21)20-15(19(22)23)11-12-28(24,25)26/h3-10,15H,2,11-12H2,1H3,(H,20,21)(H,22,23)(H,24,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid?
(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid has a molecular weight of 407.44 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid is sourced from PubChem (CID 89123680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).