2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid

C14H14I3N3O7 — CID 139598286

IUPAC2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid
SMILESCC(O)C(=O)Nc1c(I)c(C(N)=O)c(I)c(C(=O)NC(CO)C(=O)O)c1I
InChIInChI=1S/C14H14I3N3O7/c1-3(22)12(24)20-10-8(16)5(11(18)23)7(15)6(9(10)17)13(25)19-4(2-21)14(26)27/h3-4,21-22H,2H2,1H3,(H2,18,23)(H,19,25)(H,20,24)(H,26,27)
InChIKeyZWACWCHFZRBQBU-UHFFFAOYSA-N
MW716.99 g/mol
LogP0.09
Rot. Bonds7

About 2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid

2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 139598286) has the molecular formula C14H14I3N3O7 and a molecular weight of 716.99 g/mol. Its IUPAC name is 2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid
PubChem CID139598286
Molecular FormulaC14H14I3N3O7
Molecular Weight716.99 g/mol
Exact Mass716.80
IUPAC Name2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid
SMILESCC(O)C(=O)Nc1c(I)c(C(N)=O)c(I)c(C(=O)NC(CO)C(=O)O)c1I
InChIInChI=1S/C14H14I3N3O7/c1-3(22)12(24)20-10-8(16)5(11(18)23)7(15)6(9(10)17)13(25)19-4(2-21)14(26)27/h3-4,21-22H,2H2,1H3,(H2,18,23)(H,19,25)(H,20,24)(H,26,27)
InChIKeyZWACWCHFZRBQBU-UHFFFAOYSA-N
XLogP0.09
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.99
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 146606065
3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-trimethylbenzene-1,3-dicarboxamide
CID 91017091
(3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid
CID 118352769
2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
CID 87595486
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide;1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 134585009
3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 86738701
5-[[3-[3-carbamoyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]amino]-3-N-(2-hydroxybutyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59566291
(2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid
CID 57110782
(2S)-2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]butanedioic acid
CID 88819784
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757084
(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
CID 63404701
(2R)-3-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 80757457

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid (CID 139598286) is 2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid is CC(O)C(=O)Nc1c(I)c(C(N)=O)c(I)c(C(=O)NC(CO)C(=O)O)c1I.
What is the InChIKey of 2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is ZWACWCHFZRBQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14I3N3O7/c1-3(22)12(24)20-10-8(16)5(11(18)23)7(15)6(9(10)17)13(25)19-4(2-21)14(26)27/h3-4,21-22H,2H2,1H3,(H2,18,23)(H,19,25)(H,20,24)(H,26,27).
What are the key properties of 2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid?
2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 716.99 g/mol, XLogP of 0.09, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 139598286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).