(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid

C12H20N2O3 — CID 106232541

IUPAC(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
SMILESC#CC(CCC)NC(=O)N[C@@H](CCC)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-7-9(6-3)13-12(17)14-10(8-5-2)11(15)16/h3,9-10H,4-5,7-8H2,1-2H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyFELKGJJQXBYXKX-AXDSSHIGSA-N
MW240.30 g/mol
LogP1.34
Rot. Bonds7

About (2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid

(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid (PubChem CID 106232541) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
PubChem CID106232541
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
SMILESC#CC(CCC)NC(=O)N[C@@H](CCC)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-7-9(6-3)13-12(17)14-10(8-5-2)11(15)16/h3,9-10H,4-5,7-8H2,1-2H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyFELKGJJQXBYXKX-AXDSSHIGSA-N
XLogP1.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232006
4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232166
2-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 24704064
(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 106232614
2-(hex-1-yn-3-ylamino)butanoic acid
CID 106227356
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
(2R)-2-(prop-2-ynoylamino)pentanoic acid
CID 93252070
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232168
(2S)-2-(butan-2-ylcarbamoylamino)pentanoic acid
CID 107565859
(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232197
2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide
CID 106232693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid (CID 106232541) is (2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid is C#CC(CCC)NC(=O)N[C@@H](CCC)C(=O)O.
What is the InChIKey of (2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid?
The InChIKey is FELKGJJQXBYXKX-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-7-9(6-3)13-12(17)14-10(8-5-2)11(15)16/h3,9-10H,4-5,7-8H2,1-2H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid?
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 106232541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).