methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate

C16H32N2O3 — CID 60696601

IUPACmethyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate
SMILESCCCCCC(C)NC(=O)CNC(CC(C)C)C(=O)OC
InChIInChI=1S/C16H32N2O3/c1-6-7-8-9-13(4)18-15(19)11-17-14(10-12(2)3)16(20)21-5/h12-14,17H,6-11H2,1-5H3,(H,18,19)
InChIKeySTWDSHLOSKIIJJ-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.25
Rot. Bonds11

About methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate

methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate (PubChem CID 60696601) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate
PubChem CID60696601
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Namemethyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate
SMILESCCCCCC(C)NC(=O)CNC(CC(C)C)C(=O)OC
InChIInChI=1S/C16H32N2O3/c1-6-7-8-9-13(4)18-15(19)11-17-14(10-12(2)3)16(20)21-5/h12-14,17H,6-11H2,1-5H3,(H,18,19)
InChIKeySTWDSHLOSKIIJJ-UHFFFAOYSA-N
XLogP2.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.25
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 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]decanoate
CID 11738548
N-dodecan-2-ylpropanamide
CID 174988669
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
methyl 2-[[2-(diethylamino)-2-oxoethyl]amino]-4-methylpentanoate
CID 54939870
methyl 2-[[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]amino]-4-methylpentanoate
CID 60696494
(2S)-2-amino-N-heptan-2-yl-4-methylpentanamide
CID 61154397
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304
butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate
CID 91698972
3-amino-N-heptan-2-ylbutanamide
CID 60836862

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate (CID 60696601) is methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate is CCCCCC(C)NC(=O)CNC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate?
The InChIKey is STWDSHLOSKIIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-6-7-8-9-13(4)18-15(19)11-17-14(10-12(2)3)16(20)21-5/h12-14,17H,6-11H2,1-5H3,(H,18,19).
What are the key properties of methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate?
methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate has a molecular weight of 300.44 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 60696601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).