2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid

C9H16N2O8S — CID 20821778

IUPAC2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid
SMILESCC(=O)NCC(O)C(=O)NC(CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O8S/c1-5(12)10-4-7(13)8(14)11-6(9(15)16)2-3-20(17,18)19/h6-7,13H,2-4H2,1H3,(H,10,12)(H,11,14)(H,15,16)(H,17,18,19)
InChIKeyTYNYKGMRAUFCPR-UHFFFAOYSA-N
MW312.30 g/mol
LogP-2.67
Rot. Bonds8

About 2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid

2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid (PubChem CID 20821778) has the molecular formula C9H16N2O8S and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid.

Molecular Properties

Compound Name2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid
PubChem CID20821778
Molecular FormulaC9H16N2O8S
Molecular Weight312.30 g/mol
Exact Mass312.06
IUPAC Name2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid
SMILESCC(=O)NCC(O)C(=O)NC(CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O8S/c1-5(12)10-4-7(13)8(14)11-6(9(15)16)2-3-20(17,18)19/h6-7,13H,2-4H2,1H3,(H,10,12)(H,11,14)(H,15,16)(H,17,18,19)
InChIKeyTYNYKGMRAUFCPR-UHFFFAOYSA-N
XLogP-2.67
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-2.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
CID 99120920
(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid
CID 121225479
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
(2R)-2-[(2-acetamidoacetyl)amino]pentanoic acid
CID 107562837
1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid
CID 20769739
2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
2,5-diacetamidopentanoic acid
CID 10398396
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
(2R)-2-(2-acetamidoethylcarbamoylamino)pentanoic acid
CID 107566228
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid?
The IUPAC name of 2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid (CID 20821778) is 2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid.
What is the SMILES notation for 2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid?
The canonical SMILES for 2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid is CC(=O)NCC(O)C(=O)NC(CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid?
The InChIKey is TYNYKGMRAUFCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O8S/c1-5(12)10-4-7(13)8(14)11-6(9(15)16)2-3-20(17,18)19/h6-7,13H,2-4H2,1H3,(H,10,12)(H,11,14)(H,15,16)(H,17,18,19).
What are the key properties of 2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid?
2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid has a molecular weight of 312.30 g/mol, XLogP of -2.67, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid is sourced from PubChem (CID 20821778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).