(3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

C24H23N3O7 — CID 175562787

IUPAC(3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCC1=CN(C)C(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3ccc4c(c3)OCO4)c2)C1=O
InChIInChI=1S/C24H23N3O7/c1-13-11-27(2)23(31)21(22(13)30)26-24(32)25-17(10-20(28)29)16-5-3-4-14(8-16)15-6-7-18-19(9-15)34-12-33-18/h3-9,11,17,21H,10,12H2,1-2H3,(H,28,29)(H2,25,26,32)/t17-,21?/m0/s1
InChIKeyRLODBNKULRLKOC-PBVYKCSPSA-N
MW465.46 g/mol
LogP2.21
Rot. Bonds6

About (3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175562787) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is (3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID175562787
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name(3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCC1=CN(C)C(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3ccc4c(c3)OCO4)c2)C1=O
InChIInChI=1S/C24H23N3O7/c1-13-11-27(2)23(31)21(22(13)30)26-24(32)25-17(10-20(28)29)16-5-3-4-14(8-16)15-6-7-18-19(9-15)34-12-33-18/h3-9,11,17,21H,10,12H2,1-2H3,(H,28,29)(H2,25,26,32)/t17-,21?/m0/s1
InChIKeyRLODBNKULRLKOC-PBVYKCSPSA-N
XLogP2.21
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid
CID 175002166
3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 175002538
3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175004687
sodium 3-[3-(3-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
CID 175562864
3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(1-phenylpyrrol-2-yl)propanoic acid
CID 175004626
sodium (3S)-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-5-phenylphenyl)propanoate
CID 175930028
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid
CID 175002062
sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175005731
3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid
CID 77229271
sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175002527
3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002334
3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
CID 175025991

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175562787) is (3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is CC1=CN(C)C(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3ccc4c(c3)OCO4)c2)C1=O.
What is the InChIKey of (3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is RLODBNKULRLKOC-PBVYKCSPSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-13-11-27(2)23(31)21(22(13)30)26-24(32)25-17(10-20(28)29)16-5-3-4-14(8-16)15-6-7-18-19(9-15)34-12-33-18/h3-9,11,17,21H,10,12H2,1-2H3,(H,28,29)(H2,25,26,32)/t17-,21?/m0/s1.
What are the key properties of (3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 465.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(1,3-benzodioxol-5-yl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175562787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).