methyl 2-(pentanoylamino)propanoate

C9H17NO3 — CID 541659

IUPACmethyl 2-(pentanoylamino)propanoate
SMILESCCCCC(=O)NC(C)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-5-6-8(11)10-7(2)9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyIZHDBKCJQJENHX-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds5

About methyl 2-(pentanoylamino)propanoate

methyl 2-(pentanoylamino)propanoate (PubChem CID 541659) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-(pentanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(pentanoylamino)propanoate
PubChem CID541659
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-(pentanoylamino)propanoate
SMILESCCCCC(=O)NC(C)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-5-6-8(11)10-7(2)9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyIZHDBKCJQJENHX-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
pentyl 2-(pentanoylamino)propanoate
CID 6420533
hexyl 2-(pentanoylamino)propanoate
CID 6420522
propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
methyl (2S)-2-(4-hydroxypentanoylamino)propanoate
CID 79200430
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
CID 146381737
N-(1-amino-1-sulfanylidenepropan-2-yl)dodecanamide
CID 65449719
ethyl 2-(5-aminohexanoylamino)propanoate
CID 82851561
N-(1-amino-1-sulfanylidenepropan-2-yl)heptanamide
CID 114752749
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
methyl (2S)-2-[(5-amino-4-methylpentanoyl)amino]propanoate
CID 82011707

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pentanoylamino)propanoate?
The IUPAC name of methyl 2-(pentanoylamino)propanoate (CID 541659) is methyl 2-(pentanoylamino)propanoate.
What is the SMILES notation for methyl 2-(pentanoylamino)propanoate?
The canonical SMILES for methyl 2-(pentanoylamino)propanoate is CCCCC(=O)NC(C)C(=O)OC.
What is the InChIKey of methyl 2-(pentanoylamino)propanoate?
The InChIKey is IZHDBKCJQJENHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-5-6-8(11)10-7(2)9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of methyl 2-(pentanoylamino)propanoate?
methyl 2-(pentanoylamino)propanoate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pentanoylamino)propanoate is sourced from PubChem (CID 541659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).