3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid

C12H23N3O4 — CID 61203436

IUPAC3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)NC(=O)CNC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H23N3O4/c1-8(2)14-10(16)7-13-12(19)15(9(3)4)6-5-11(17)18/h8-9H,5-7H2,1-4H3,(H,13,19)(H,14,16)(H,17,18)
InChIKeyCBHFEMIENLTSPV-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.41
Rot. Bonds7

About 3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid

3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 61203436) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID61203436
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)NC(=O)CNC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H23N3O4/c1-8(2)14-10(16)7-13-12(19)15(9(3)4)6-5-11(17)18/h8-9H,5-7H2,1-4H3,(H,13,19)(H,14,16)(H,17,18)
InChIKeyCBHFEMIENLTSPV-UHFFFAOYSA-N
XLogP0.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-oxo-6-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexanoic acid
CID 43567860
2-[[2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]acetyl]amino]acetic acid
CID 82951795
3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid
CID 83020290
3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 61190416
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 62119078
3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid
CID 63860060
3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid
CID 64524508
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62854096
3-[propan-2-yl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61199983
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 106382965

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid (CID 61203436) is 3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid is CC(C)NC(=O)CNC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is CBHFEMIENLTSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(2)14-10(16)7-13-12(19)15(9(3)4)6-5-11(17)18/h8-9H,5-7H2,1-4H3,(H,13,19)(H,14,16)(H,17,18).
What are the key properties of 3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid?
3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61203436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).