2-(4-phenylbutanoylamino)-3-sulfopropanoic acid

C13H17NO6S — CID 174624043

IUPAC2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
SMILESO=C(CCCc1ccccc1)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C13H17NO6S/c15-12(8-4-7-10-5-2-1-3-6-10)14-11(13(16)17)9-21(18,19)20/h1-3,5-6,11H,4,7-9H2,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyVVRYRYIEWUMLNF-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.47
Rot. Bonds8

About 2-(4-phenylbutanoylamino)-3-sulfopropanoic acid

2-(4-phenylbutanoylamino)-3-sulfopropanoic acid (PubChem CID 174624043) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(4-phenylbutanoylamino)-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
PubChem CID174624043
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
SMILESO=C(CCCc1ccccc1)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C13H17NO6S/c15-12(8-4-7-10-5-2-1-3-6-10)14-11(13(16)17)9-21(18,19)20/h1-3,5-6,11H,4,7-9H2,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyVVRYRYIEWUMLNF-UHFFFAOYSA-N
XLogP0.47
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.47
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

(2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid
CID 87371207
(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid
CID 87372940
3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
CID 174658350
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
(2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid
CID 87371972
N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 91417454
2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
CID 82224311
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutanoylamino)-3-sulfopropanoic acid?
The IUPAC name of 2-(4-phenylbutanoylamino)-3-sulfopropanoic acid (CID 174624043) is 2-(4-phenylbutanoylamino)-3-sulfopropanoic acid.
What is the SMILES notation for 2-(4-phenylbutanoylamino)-3-sulfopropanoic acid?
The canonical SMILES for 2-(4-phenylbutanoylamino)-3-sulfopropanoic acid is O=C(CCCc1ccccc1)NC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(4-phenylbutanoylamino)-3-sulfopropanoic acid?
The InChIKey is VVRYRYIEWUMLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c15-12(8-4-7-10-5-2-1-3-6-10)14-11(13(16)17)9-21(18,19)20/h1-3,5-6,11H,4,7-9H2,(H,14,15)(H,16,17)(H,18,19,20).
What are the key properties of 2-(4-phenylbutanoylamino)-3-sulfopropanoic acid?
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutanoylamino)-3-sulfopropanoic acid is sourced from PubChem (CID 174624043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).