methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate

C13H26N2O3 — CID 54904401

IUPACmethyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CCCNC(C)C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-9(2)12(13(17)18-5)15-11(16)7-6-8-14-10(3)4/h9-10,12,14H,6-8H2,1-5H3,(H,15,16)/t12-/m0/s1
InChIKeyAGFKMVFHVYCZDA-LBPRGKRZSA-N
MW258.36 g/mol
LogP1.08
Rot. Bonds8

About methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate

methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate (PubChem CID 54904401) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
PubChem CID54904401
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CCCNC(C)C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-9(2)12(13(17)18-5)15-11(16)7-6-8-14-10(3)4/h9-10,12,14H,6-8H2,1-5H3,(H,15,16)/t12-/m0/s1
InChIKeyAGFKMVFHVYCZDA-LBPRGKRZSA-N
XLogP1.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate with MolForge

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Related Compounds

methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate
CID 43422536
methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
CID 62623948
methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
CID 78975295
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid
CID 88551584
N-methyl-4-(propan-2-ylamino)butanamide
CID 21054795
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809
N-butyl-4-(propan-2-ylamino)butanamide
CID 60851986
N-(1-cyclopropylethyl)-4-(propan-2-ylamino)butanamide
CID 60849186

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate (CID 54904401) is methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate is COC(=O)[C@@H](NC(=O)CCCNC(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate?
The InChIKey is AGFKMVFHVYCZDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(2)12(13(17)18-5)15-11(16)7-6-8-14-10(3)4/h9-10,12,14H,6-8H2,1-5H3,(H,15,16)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate?
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate has a molecular weight of 258.36 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate is sourced from PubChem (CID 54904401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).