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

C10H16N2O4 — CID 106232614

IUPAC(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
SMILESC#CC(CCC)NC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-3-5-7(4-2)12-10(16)11-6-8(13)9(14)15/h2,7-8,13H,3,5-6H2,1H3,(H,14,15)(H2,11,12,16)/t7?,8-/m0/s1
InChIKeyKIDWJKLEISACIM-MQWKRIRWSA-N
MW228.25 g/mol
LogP-0.47
Rot. Bonds6

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

(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid (PubChem CID 106232614) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
PubChem CID106232614
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
SMILESC#CC(CCC)NC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-3-5-7(4-2)12-10(16)11-6-8(13)9(14)15/h2,7-8,13H,3,5-6H2,1H3,(H,14,15)(H2,11,12,16)/t7?,8-/m0/s1
InChIKeyKIDWJKLEISACIM-MQWKRIRWSA-N
XLogP-0.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate
CID 103528288
2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 106232470
1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 114161622
3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166107
2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide
CID 106232693
3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166964
4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 114161407
3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid
CID 106232553
2-(hex-1-yn-3-ylamino)butanoic acid
CID 106227356
N-hex-1-yn-3-yl-2-sulfanylpropanamide
CID 106229841

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid (CID 106232614) is (2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid is C#CC(CCC)NC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid?
The InChIKey is KIDWJKLEISACIM-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-3-5-7(4-2)12-10(16)11-6-8(13)9(14)15/h2,7-8,13H,3,5-6H2,1H3,(H,14,15)(H2,11,12,16)/t7?,8-/m0/s1.
What are the key properties of (2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid?
(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 106232614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).