[3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid

C13H13N3O6 — CID 18442328

IUPAC[3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
SMILESO=C(O)NCC(CNC(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N3O6/c17-10-8-3-1-2-4-9(8)11(18)16(10)7(5-14-12(19)20)6-15-13(21)22/h1-4,7,14-15H,5-6H2,(H,19,20)(H,21,22)
InChIKeyNKRRBVCFZDOSDW-UHFFFAOYSA-N
MW307.26 g/mol
LogP0.19
Rot. Bonds5

About [3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid

[3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid (PubChem CID 18442328) has the molecular formula C13H13N3O6 and a molecular weight of 307.26 g/mol. Its IUPAC name is [3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid.

Molecular Properties

Compound Name[3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
PubChem CID18442328
Molecular FormulaC13H13N3O6
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name[3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
SMILESO=C(O)NCC(CNC(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N3O6/c17-10-8-3-1-2-4-9(8)11(18)16(10)7(5-14-12(19)20)6-15-13(21)22/h1-4,7,14-15H,5-6H2,(H,19,20)(H,21,22)
InChIKeyNKRRBVCFZDOSDW-UHFFFAOYSA-N
XLogP0.19
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
CID 50740575
CID 66974961
CID 66974961
2-(2-oxoheptan-4-yl)isoindole-1,3-dione
CID 11196218
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
N-[1-(1,3-dioxoisoindol-2-yl)ethyl]propanamide
CID 70491073
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
2-[(2S)-3-hydroxy-1-oxo-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 11140972
O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 135032189

Frequently Asked Questions

What is the IUPAC name of [3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid?
The IUPAC name of [3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid (CID 18442328) is [3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid.
What is the SMILES notation for [3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid?
The canonical SMILES for [3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid is O=C(O)NCC(CNC(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid?
The InChIKey is NKRRBVCFZDOSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6/c17-10-8-3-1-2-4-9(8)11(18)16(10)7(5-14-12(19)20)6-15-13(21)22/h1-4,7,14-15H,5-6H2,(H,19,20)(H,21,22).
What are the key properties of [3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid?
[3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid has a molecular weight of 307.26 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(carboxyamino)-2-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid is sourced from PubChem (CID 18442328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).