2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid

C12H20N2O3 — CID 106232378

IUPAC2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESC#CC(CCC)NC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H20N2O3/c1-5-7-10(6-2)13-12(17)14(9(3)4)8-11(15)16/h2,9-10H,5,7-8H2,1,3-4H3,(H,13,17)(H,15,16)
InChIKeyFVDLZEPNVVJGNW-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.29
Rot. Bonds6

About 2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid

2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid (PubChem CID 106232378) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid
PubChem CID106232378
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESC#CC(CCC)NC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H20N2O3/c1-5-7-10(6-2)13-12(17)14(9(3)4)8-11(15)16/h2,9-10H,5,7-8H2,1,3-4H3,(H,13,17)(H,15,16)
InChIKeyFVDLZEPNVVJGNW-UHFFFAOYSA-N
XLogP1.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.29
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

2-[hexan-3-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 62119342
2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
CID 61192933
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
2-[3-ethylpentan-2-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 63843747
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
N-hex-1-yn-3-yl-2-methoxypropanamide
CID 103528920
(2R)-2-amino-N-hex-1-yn-3-yl-3-methylbutanamide
CID 106230696
3-(2-methylpentanoylamino)pent-4-ynoic acid
CID 138583566
(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 106232614
(2S)-2-amino-N-hex-1-yn-3-ylhexanamide
CID 106230639
2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide
CID 106232693
4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid
CID 61181352

Frequently Asked Questions

What is the IUPAC name of 2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid (CID 106232378) is 2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid is C#CC(CCC)NC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid?
The InChIKey is FVDLZEPNVVJGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-7-10(6-2)13-12(17)14(9(3)4)8-11(15)16/h2,9-10H,5,7-8H2,1,3-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid?
2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid has a molecular weight of 240.30 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hex-1-yn-3-ylcarbamoyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 106232378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).