3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid

C12H16N4O8S — CID 78105135

IUPAC3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)O)cc(NC(=O)NCC(N)C(=O)O)c1O
InChIInChI=1S/C12H16N4O8S/c1-5(17)15-8-2-6(25(22,23)24)3-9(10(8)18)16-12(21)14-4-7(13)11(19)20/h2-3,7,18H,4,13H2,1H3,(H,15,17)(H,19,20)(H2,14,16,21)(H,22,23,24)
InChIKeySWNYPNNBIYYKFW-UHFFFAOYSA-N
MW376.35 g/mol
LogP-0.87
Rot. Bonds6

About 3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid

3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid (PubChem CID 78105135) has the molecular formula C12H16N4O8S and a molecular weight of 376.35 g/mol. Its IUPAC name is 3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid.

Molecular Properties

Compound Name3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid
PubChem CID78105135
Molecular FormulaC12H16N4O8S
Molecular Weight376.35 g/mol
Exact Mass376.07
IUPAC Name3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)O)cc(NC(=O)NCC(N)C(=O)O)c1O
InChIInChI=1S/C12H16N4O8S/c1-5(17)15-8-2-6(25(22,23)24)3-9(10(8)18)16-12(21)14-4-7(13)11(19)20/h2-3,7,18H,4,13H2,1H3,(H,15,17)(H,19,20)(H2,14,16,21)(H,22,23,24)
InChIKeySWNYPNNBIYYKFW-UHFFFAOYSA-N
XLogP-0.87
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.35
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid
CID 53377662
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
CID 53379293
3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(4-methyl-3-sulfophenyl)carbamoylamino]propanoic acid
CID 160621703
2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
CID 56967897
3-acetamido-5-amino-4-hydroxybenzenesulfonate
CID 36691339
3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid
CID 571893
3-(4-acetamido-2-hydroxyphenyl)-2-aminopropanoic acid
CID 52933836
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
CID 5233914
(2R)-2-amino-3-[(3-sulfophenyl)carbamoylsulfanyl]propanoic acid
CID 86679031
4-hydroxy-5-(4-oxopentan-2-ylamino)benzene-1,3-disulfonic acid
CID 71445335

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid?
The IUPAC name of 3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid (CID 78105135) is 3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid.
What is the SMILES notation for 3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid?
The canonical SMILES for 3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid is CC(=O)Nc1cc(S(=O)(=O)O)cc(NC(=O)NCC(N)C(=O)O)c1O.
What is the InChIKey of 3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid?
The InChIKey is SWNYPNNBIYYKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O8S/c1-5(17)15-8-2-6(25(22,23)24)3-9(10(8)18)16-12(21)14-4-7(13)11(19)20/h2-3,7,18H,4,13H2,1H3,(H,15,17)(H,19,20)(H2,14,16,21)(H,22,23,24).
What are the key properties of 3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid?
3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid has a molecular weight of 376.35 g/mol, XLogP of -0.87, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid is sourced from PubChem (CID 78105135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).