(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid

C14H19NO6S — CID 87371235

IUPAC(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
SMILESCCCCc1ccccc1C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H19NO6S/c1-2-3-6-10-7-4-5-8-11(10)13(16)15-12(14(17)18)9-22(19,20)21/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,15,16)(H,17,18)(H,19,20,21)/t12-/m0/s1
InChIKeyJFOUIOYYESVYMZ-LBPRGKRZSA-N
MW329.37 g/mol
LogP1.10
Rot. Bonds8

About (2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid

(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid (PubChem CID 87371235) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
PubChem CID87371235
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
SMILESCCCCc1ccccc1C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H19NO6S/c1-2-3-6-10-7-4-5-8-11(10)13(16)15-12(14(17)18)9-22(19,20)21/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,15,16)(H,17,18)(H,19,20,21)/t12-/m0/s1
InChIKeyJFOUIOYYESVYMZ-LBPRGKRZSA-N
XLogP1.10
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.10
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-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708966
(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89123469
3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 87371343
2-[[2-[2-(methylamino)ethyl]benzoyl]amino]butanoic acid
CID 104547663
2-butyl-N-phenylbenzamide
CID 3695058
azane;2-butylbenzoic acid
CID 174819524
(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid
CID 120615522
2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 82547100
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid?
The IUPAC name of (2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid (CID 87371235) is (2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for (2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for (2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid is CCCCc1ccccc1C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid?
The InChIKey is JFOUIOYYESVYMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-2-3-6-10-7-4-5-8-11(10)13(16)15-12(14(17)18)9-22(19,20)21/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,15,16)(H,17,18)(H,19,20,21)/t12-/m0/s1.
What are the key properties of (2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid?
(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 87371235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).