3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid

C13H25N3O5 — CID 108864378

IUPAC3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25N3O5/c1-8(2)9(10(17)18)16-11(19)14-6-7-15-12(20)21-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,20)(H,17,18)(H2,14,16,19)
InChIKeyNAFVEXGDOMQIEG-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.92
Rot. Bonds6

About 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid

3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid (PubChem CID 108864378) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid
PubChem CID108864378
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25N3O5/c1-8(2)9(10(17)18)16-11(19)14-6-7-15-12(20)21-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,20)(H,17,18)(H2,14,16,19)
InChIKeyNAFVEXGDOMQIEG-UHFFFAOYSA-N
XLogP0.92
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid
CID 84557365
(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
CID 46900799
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(2R,3R)-3-fluoro-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123459730
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
CID 108864561
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid (CID 108864378) is 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid is CC(C)C(NC(=O)NCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid?
The InChIKey is NAFVEXGDOMQIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-8(2)9(10(17)18)16-11(19)14-6-7-15-12(20)21-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,20)(H,17,18)(H2,14,16,19).
What are the key properties of 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid?
3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid has a molecular weight of 303.36 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 108864378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).