(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid

C14H13N3O6 — CID 95048788

IUPAC(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H13N3O6/c15-10(18)5-9(14(22)23)16-11(19)6-17-12(20)7-3-1-2-4-8(7)13(17)21/h1-4,9H,5-6H2,(H2,15,18)(H,16,19)(H,22,23)/t9-/m1/s1
InChIKeyKIGKSERBFCBQJG-SECBINFHSA-N
MW319.27 g/mol
LogP-1.27
Rot. Bonds6

About (2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 95048788) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is (2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
PubChem CID95048788
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H13N3O6/c15-10(18)5-9(14(22)23)16-11(19)6-17-12(20)7-3-1-2-4-8(7)13(17)21/h1-4,9H,5-6H2,(H2,15,18)(H,16,19)(H,22,23)/t9-/m1/s1
InChIKeyKIGKSERBFCBQJG-SECBINFHSA-N
XLogP-1.27
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 53215949
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid
CID 53215786
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 130469407
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 175377937
(2R)-4-methyl-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]pentanoic acid
CID 119364791
N-(1-amino-4-methylpentan-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 119587577
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188059
(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid
CID 114004738
N-(3,3-dimethyl-1-phenylbutyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 55690067
2-(1,3-dioxoisoindol-2-yl)-N-(1-phenylpentyl)acetamide
CID 3678187

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid (CID 95048788) is (2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is KIGKSERBFCBQJG-SECBINFHSA-N. The full InChI is InChI=1S/C14H13N3O6/c15-10(18)5-9(14(22)23)16-11(19)6-17-12(20)7-3-1-2-4-8(7)13(17)21/h1-4,9H,5-6H2,(H2,15,18)(H,16,19)(H,22,23)/t9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 319.27 g/mol, XLogP of -1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 95048788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).