(4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid

C12H14N2O5 — CID 10825892

IUPAC(4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])[C@H](NC(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1/i5D2,6D2
InChIKeyGADGMZDHLQLZRI-JZIFLIAGSA-N
MW270.28 g/mol
LogP0.32
Rot. Bonds6

About (4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid

(4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid (PubChem CID 10825892) has the molecular formula C12H14N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid.

Molecular Properties

Compound Name(4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid
PubChem CID10825892
Molecular FormulaC12H14N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])[C@H](NC(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1/i5D2,6D2
InChIKeyGADGMZDHLQLZRI-JZIFLIAGSA-N
XLogP0.32
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)
CID 70358108
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
(2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 80751377
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid
CID 61161200
4-amino-N-[2-[(4-aminobenzoyl)amino]propyl]benzamide
CID 3100251
methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
4-amino-N-butan-2-ylbenzamide
CID 3503917

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid?
The IUPAC name of (4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid (CID 10825892) is (4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid.
What is the SMILES notation for (4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid?
The canonical SMILES for (4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid is [2H]C([2H])(C(=O)O)C([2H])([2H])[C@H](NC(=O)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of (4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid?
The InChIKey is GADGMZDHLQLZRI-JZIFLIAGSA-N. The full InChI is InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1/i5D2,6D2.
What are the key properties of (4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid?
(4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid has a molecular weight of 270.28 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid is sourced from PubChem (CID 10825892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).