2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid

C13H25N3O4 — CID 79266303

IUPAC2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(N)=O)C(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-6-8(2)10(15-12(14)20)11(19)16(7-9(17)18)13(3,4)5/h8,10H,6-7H2,1-5H3,(H,17,18)(H3,14,15,20)
InChIKeyCEPRRGTYMQGUBB-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.78
Rot. Bonds6

About 2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid

2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid (PubChem CID 79266303) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid
PubChem CID79266303
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(N)=O)C(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-6-8(2)10(15-12(14)20)11(19)16(7-9(17)18)13(3,4)5/h8,10H,6-7H2,1-5H3,(H,17,18)(H3,14,15,20)
InChIKeyCEPRRGTYMQGUBB-UHFFFAOYSA-N
XLogP0.78
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(carbamoylamino)-3-methylpentanoyl]-prop-2-enylamino]acetic acid
CID 79263277
3-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 60989657
2-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 55096778
2-[(3-amino-2-methylpropanoyl)-tert-butylamino]acetic acid
CID 79268237
2-[tert-butyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]acetic acid
CID 79257258
propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
CID 97170653
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
CID 43352951
2-[(2-amino-2-oxoethyl)-[2-(carbamoylamino)propanoyl]amino]acetic acid
CID 107434098
2-(carbamoylamino)-N-(2-ethylbutyl)-3-methylpentanamide
CID 115613559
2-(carbamoylamino)-N-[(2S)-2-hydroxypropyl]-3-methylpentanamide
CID 83029431
2-[tert-butyl(4-methylpentan-2-ylcarbamoyl)amino]acetic acid
CID 79256590

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid (CID 79266303) is 2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid is CCC(C)C(NC(N)=O)C(=O)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid?
The InChIKey is CEPRRGTYMQGUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-6-8(2)10(15-12(14)20)11(19)16(7-9(17)18)13(3,4)5/h8,10H,6-7H2,1-5H3,(H,17,18)(H3,14,15,20).
What are the key properties of 2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid?
2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[2-(carbamoylamino)-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 79266303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).