methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate

C12H24N2O3 — CID 60850980

IUPACmethyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)CCCNC(C)C
InChIInChI=1S/C12H24N2O3/c1-9(2)13-8-6-7-10(15)14-12(3,4)11(16)17-5/h9,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyIPAIJYSMPGWWHA-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.83
Rot. Bonds7

About methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate

methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate (PubChem CID 60850980) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate
PubChem CID60850980
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)CCCNC(C)C
InChIInChI=1S/C12H24N2O3/c1-9(2)13-8-6-7-10(15)14-12(3,4)11(16)17-5/h9,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyIPAIJYSMPGWWHA-UHFFFAOYSA-N
XLogP0.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]propanoate
CID 60841662
3-methyl-3-[4-(propan-2-ylamino)butanoylamino]butanamide
CID 106096583
N-methyl-4-(propan-2-ylamino)butanamide
CID 21054795
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
1-methoxy-5-(propan-2-ylamino)pentan-2-one
CID 116558145
N-(2-methylpropyl)-4-(propan-2-ylamino)butanamide
CID 60850925
N-butyl-4-(propan-2-ylamino)butanamide
CID 60851986
2-methyl-6-(propan-2-ylamino)hex-1-en-3-one
CID 116558170
N-(2-ethoxyethyl)-4-(propan-2-ylamino)butanamide
CID 60850792
(2R)-2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
CID 107565030
2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
CID 61160086
2-[[2-[4-(propan-2-ylamino)butanoylamino]acetyl]amino]acetic acid
CID 61160831

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate?
The IUPAC name of methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate (CID 60850980) is methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate is COC(=O)C(C)(C)NC(=O)CCCNC(C)C.
What is the InChIKey of methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate?
The InChIKey is IPAIJYSMPGWWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(2)13-8-6-7-10(15)14-12(3,4)11(16)17-5/h9,13H,6-8H2,1-5H3,(H,14,15).
What are the key properties of methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate?
methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate has a molecular weight of 244.33 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[4-(propan-2-ylamino)butanoylamino]propanoate is sourced from PubChem (CID 60850980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).