3-(2-methylpentanoylamino)pent-4-ynoic acid

C11H17NO3 — CID 138583566

IUPAC3-(2-methylpentanoylamino)pent-4-ynoic acid
SMILESC#CC(CC(=O)O)NC(=O)C(C)CCC
InChIInChI=1S/C11H17NO3/c1-4-6-8(3)11(15)12-9(5-2)7-10(13)14/h2,8-9H,4,6-7H2,1,3H3,(H,12,15)(H,13,14)
InChIKeyZXCAVRDQTLTOBQ-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.02
Rot. Bonds6

About 3-(2-methylpentanoylamino)pent-4-ynoic acid

3-(2-methylpentanoylamino)pent-4-ynoic acid (PubChem CID 138583566) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-(2-methylpentanoylamino)pent-4-ynoic acid.

Molecular Properties

Compound Name3-(2-methylpentanoylamino)pent-4-ynoic acid
PubChem CID138583566
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-(2-methylpentanoylamino)pent-4-ynoic acid
SMILESC#CC(CC(=O)O)NC(=O)C(C)CCC
InChIInChI=1S/C11H17NO3/c1-4-6-8(3)11(15)12-9(5-2)7-10(13)14/h2,8-9H,4,6-7H2,1,3H3,(H,12,15)(H,13,14)
InChIKeyZXCAVRDQTLTOBQ-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate
CID 135200384
2-methyl-N-prop-2-ynylpentanamide
CID 60707067
N-hex-1-yn-3-yl-2-sulfanylpropanamide
CID 106229841
2-methyl-N-propan-2-ylpentanamide
CID 4628268
N-hex-1-yn-3-yl-2-methoxypropanamide
CID 103528920
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
(2R)-2-amino-N-hex-1-yn-3-yl-3-methylbutanamide
CID 106230696
(2S)-3-hydroxy-2-(2-methylpentanoylamino)propanoic acid
CID 61151739
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
(2R)-4-amino-2-(2-methylpentanoylamino)-4-oxobutanoic acid
CID 107821489
N-(4-hydroxybutan-2-yl)-2-methylpentanamide
CID 81042782

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpentanoylamino)pent-4-ynoic acid?
The IUPAC name of 3-(2-methylpentanoylamino)pent-4-ynoic acid (CID 138583566) is 3-(2-methylpentanoylamino)pent-4-ynoic acid.
What is the SMILES notation for 3-(2-methylpentanoylamino)pent-4-ynoic acid?
The canonical SMILES for 3-(2-methylpentanoylamino)pent-4-ynoic acid is C#CC(CC(=O)O)NC(=O)C(C)CCC.
What is the InChIKey of 3-(2-methylpentanoylamino)pent-4-ynoic acid?
The InChIKey is ZXCAVRDQTLTOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-6-8(3)11(15)12-9(5-2)7-10(13)14/h2,8-9H,4,6-7H2,1,3H3,(H,12,15)(H,13,14).
What are the key properties of 3-(2-methylpentanoylamino)pent-4-ynoic acid?
3-(2-methylpentanoylamino)pent-4-ynoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentanoylamino)pent-4-ynoic acid is sourced from PubChem (CID 138583566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).