butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate

C12H24N2O3 — CID 167423962

IUPACbutyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
SMILESCCCCOC(=O)CNC(=O)C(N)CC(C)C
InChIInChI=1S/C12H24N2O3/c1-4-5-6-17-11(15)8-14-12(16)10(13)7-9(2)3/h9-10H,4-8,13H2,1-3H3,(H,14,16)
InChIKeySWEASFZKVRLSTJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.82
Rot. Bonds8

About butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate

butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate (PubChem CID 167423962) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
PubChem CID167423962
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namebutyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
SMILESCCCCOC(=O)CNC(=O)C(N)CC(C)C
InChIInChI=1S/C12H24N2O3/c1-4-5-6-17-11(15)8-14-12(16)10(13)7-9(2)3/h9-10H,4-8,13H2,1-3H3,(H,14,16)
InChIKeySWEASFZKVRLSTJ-UHFFFAOYSA-N
XLogP0.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.82
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

butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793
4-methylpentyl 2-(butoxycarbonylamino)acetate
CID 6422769
2-amino-N-(3-methoxypropyl)-4-methylpentanamide
CID 22170060
butyl 2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]acetate
CID 60681488
(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid
CID 88742444
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
(2S)-2-amino-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide
CID 61275418
ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
dodecyl (2R)-2-amino-4-methylpentanoate;hydrochloride
CID 156902414
tetradecyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 154585621
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;4-methylbenzenesulfonic acid
CID 22866696

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?
The IUPAC name of butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate (CID 167423962) is butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate.
What is the SMILES notation for butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?
The canonical SMILES for butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate is CCCCOC(=O)CNC(=O)C(N)CC(C)C.
What is the InChIKey of butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?
The InChIKey is SWEASFZKVRLSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-5-6-17-11(15)8-14-12(16)10(13)7-9(2)3/h9-10H,4-8,13H2,1-3H3,(H,14,16).
What are the key properties of butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate?
butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate has a molecular weight of 244.33 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate is sourced from PubChem (CID 167423962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).