(3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid

C14H24N2O3 — CID 106232296

IUPAC(3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid
SMILESC#CC(CC)NC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H24N2O3/c1-5-12(6-2)16-14(19)15-9-11(7-10(3)4)8-13(17)18/h1,10-12H,6-9H2,2-4H3,(H,17,18)(H2,15,16,19)/t11-,12?/m0/s1
InChIKeyIATOZJZHJLECNI-PXYINDEMSA-N
MW268.36 g/mol
LogP1.83
Rot. Bonds8

About (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid

(3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid (PubChem CID 106232296) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid
PubChem CID106232296
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid
SMILESC#CC(CC)NC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H24N2O3/c1-5-12(6-2)16-14(19)15-9-11(7-10(3)4)8-13(17)18/h1,10-12H,6-9H2,2-4H3,(H,17,18)(H2,15,16,19)/t11-,12?/m0/s1
InChIKeyIATOZJZHJLECNI-PXYINDEMSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid with MolForge

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Related Compounds

5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232168
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid
CID 103463142
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid
CID 65494145
(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid
CID 82941576
(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 104764025
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 106279290

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid (CID 106232296) is (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid is C#CC(CC)NC(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid?
The InChIKey is IATOZJZHJLECNI-PXYINDEMSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-12(6-2)16-14(19)15-9-11(7-10(3)4)8-13(17)18/h1,10-12H,6-9H2,2-4H3,(H,17,18)(H2,15,16,19)/t11-,12?/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid?
(3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid has a molecular weight of 268.36 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(pent-1-yn-3-ylcarbamoylamino)methyl]hexanoic acid is sourced from PubChem (CID 106232296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).