3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid

C13H25N3O4 — CID 65220996

IUPAC3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid
SMILESCC(C)NC(=O)CN(C)C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C13H25N3O4/c1-8(2)10(12(18)19)6-14-13(20)16(5)7-11(17)15-9(3)4/h8-10H,6-7H2,1-5H3,(H,14,20)(H,15,17)(H,18,19)
InChIKeyZCOUUOSWROVHHM-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.51
Rot. Bonds7

About 3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid

3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid (PubChem CID 65220996) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid
PubChem CID65220996
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid
SMILESCC(C)NC(=O)CN(C)C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C13H25N3O4/c1-8(2)10(12(18)19)6-14-13(20)16(5)7-11(17)15-9(3)4/h8-10H,6-7H2,1-5H3,(H,14,20)(H,15,17)(H,18,19)
InChIKeyZCOUUOSWROVHHM-UHFFFAOYSA-N
XLogP0.51
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid (CID 65220996) is 3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid is CC(C)NC(=O)CN(C)C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid?
The InChIKey is ZCOUUOSWROVHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-8(2)10(12(18)19)6-14-13(20)16(5)7-11(17)15-9(3)4/h8-10H,6-7H2,1-5H3,(H,14,20)(H,15,17)(H,18,19).
What are the key properties of 3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid?
3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65220996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).