(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid

C17H19NO7S — CID 89123836

IUPAC(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
SMILESCCOc1ccc2ccccc2c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C17H19NO7S/c1-2-25-14-8-7-11-5-3-4-6-12(11)15(14)16(19)18-13(17(20)21)9-10-26(22,23)24/h3-8,13H,2,9-10H2,1H3,(H,18,19)(H,20,21)(H,22,23,24)/t13-/m0/s1
InChIKeyNNQLTYSMFVFRPU-ZDUSSCGKSA-N
MW381.41 g/mol
LogP1.70
Rot. Bonds8

About (2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid

(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid (PubChem CID 89123836) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
PubChem CID89123836
Molecular FormulaC17H19NO7S
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Name(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
SMILESCCOc1ccc2ccccc2c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C17H19NO7S/c1-2-25-14-8-7-11-5-3-4-6-12(11)15(14)16(19)18-13(17(20)21)9-10-26(22,23)24/h3-8,13H,2,9-10H2,1H3,(H,18,19)(H,20,21)(H,22,23,24)/t13-/m0/s1
InChIKeyNNQLTYSMFVFRPU-ZDUSSCGKSA-N
XLogP1.70
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.70
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-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123680
(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123519
2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765800
N-[(2S)-butan-2-yl]-2-ethoxynaphthalene-1-carboxamide
CID 9497386
2-ethoxy-N-(3-hydroxy-3-phenylpropyl)naphthalene-1-carboxamide
CID 90499582
2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765807
3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid
CID 170886868
(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123732
2-ethoxy-N-[(2R)-2-ethylhexyl]naphthalene-1-carboxamide
CID 9497344
2-ethoxy-N-(2-propan-2-ylphenyl)naphthalene-1-carboxamide
CID 9497351
(2R)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]pentanoic acid
CID 107563000
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid?
The IUPAC name of (2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid (CID 89123836) is (2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid?
The canonical SMILES for (2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid is CCOc1ccc2ccccc2c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid?
The InChIKey is NNQLTYSMFVFRPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO7S/c1-2-25-14-8-7-11-5-3-4-6-12(11)15(14)16(19)18-13(17(20)21)9-10-26(22,23)24/h3-8,13H,2,9-10H2,1H3,(H,18,19)(H,20,21)(H,22,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid?
(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid has a molecular weight of 381.41 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid is sourced from PubChem (CID 89123836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).