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

C11H17NO3 — CID 114873842

IUPAC2-(3-methylpentanoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)CC(C)CC)C(=O)O
InChIInChI=1S/C11H17NO3/c1-4-6-9(11(14)15)12-10(13)7-8(3)5-2/h1,8-9H,5-7H2,2-3H3,(H,12,13)(H,14,15)
InChIKeyRDRCSZMDHADKCI-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.02
Rot. Bonds6

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

2-(3-methylpentanoylamino)pent-4-ynoic acid (PubChem CID 114873842) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(3-methylpentanoylamino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(3-methylpentanoylamino)pent-4-ynoic acid
PubChem CID114873842
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(3-methylpentanoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)CC(C)CC)C(=O)O
InChIInChI=1S/C11H17NO3/c1-4-6-9(11(14)15)12-10(13)7-8(3)5-2/h1,8-9H,5-7H2,2-3H3,(H,12,13)(H,14,15)
InChIKeyRDRCSZMDHADKCI-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

N-hex-5-yn-3-yl-3-methylpentanamide
CID 114876499
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230
3-hydroxy-2-(3-methylpentanoylamino)butanoic acid
CID 114873567
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
(2R)-2-(3-methylpentanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931624
2-(5-aminohexanoylamino)pent-4-ynoic acid
CID 82853867
5-methoxy-2-(3-methylpentanoylamino)pentanoic acid
CID 114873817
(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957
2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667
(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
CID 79272201
(2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid
CID 129381095

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentanoylamino)pent-4-ynoic acid?
The IUPAC name of 2-(3-methylpentanoylamino)pent-4-ynoic acid (CID 114873842) is 2-(3-methylpentanoylamino)pent-4-ynoic acid.
What is the SMILES notation for 2-(3-methylpentanoylamino)pent-4-ynoic acid?
The canonical SMILES for 2-(3-methylpentanoylamino)pent-4-ynoic acid is C#CCC(NC(=O)CC(C)CC)C(=O)O.
What is the InChIKey of 2-(3-methylpentanoylamino)pent-4-ynoic acid?
The InChIKey is RDRCSZMDHADKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-6-9(11(14)15)12-10(13)7-8(3)5-2/h1,8-9H,5-7H2,2-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-(3-methylpentanoylamino)pent-4-ynoic acid?
2-(3-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 2-(3-methylpentanoylamino)pent-4-ynoic acid is sourced from PubChem (CID 114873842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).