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

C18H21NO6S — CID 89123519

IUPAC(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
SMILESCCCc1ccc2ccccc2c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C18H21NO6S/c1-2-5-13-9-8-12-6-3-4-7-14(12)16(13)17(20)19-15(18(21)22)10-11-26(23,24)25/h3-4,6-9,15H,2,5,10-11H2,1H3,(H,19,20)(H,21,22)(H,23,24,25)/t15-/m0/s1
InChIKeyPSHRBJOFLDBKOJ-HNNXBMFYSA-N
MW379.43 g/mol
LogP2.25
Rot. Bonds8

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

(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid (PubChem CID 89123519) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is (2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
PubChem CID89123519
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
SMILESCCCc1ccc2ccccc2c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C18H21NO6S/c1-2-5-13-9-8-12-6-3-4-7-14(12)16(13)17(20)19-15(18(21)22)10-11-26(23,24)25/h3-4,6-9,15H,2,5,10-11H2,1H3,(H,19,20)(H,21,22)(H,23,24,25)/t15-/m0/s1
InChIKeyPSHRBJOFLDBKOJ-HNNXBMFYSA-N
XLogP2.25
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123836
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765807
2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765800
(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123732
(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123680
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid
CID 89123726
(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid?
The IUPAC name of (2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid (CID 89123519) is (2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid?
The canonical SMILES for (2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid is CCCc1ccc2ccccc2c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid?
The InChIKey is PSHRBJOFLDBKOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-2-5-13-9-8-12-6-3-4-7-14(12)16(13)17(20)19-15(18(21)22)10-11-26(23,24)25/h3-4,6-9,15H,2,5,10-11H2,1H3,(H,19,20)(H,21,22)(H,23,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid?
(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid has a molecular weight of 379.43 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid is sourced from PubChem (CID 89123519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).