(2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid

C12H20N2O3 — CID 83194580

IUPAC(2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid
SMILESC#CC(CC)(CC)NC(=O)CN[C@@H](C)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-5-12(6-2,7-3)14-10(15)8-13-9(4)11(16)17/h1,9,13H,6-8H2,2-4H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyHCKHJYURYHUWER-VIFPVBQESA-N
MW240.30 g/mol
LogP0.36
Rot. Bonds7

About (2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid

(2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid (PubChem CID 83194580) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid
PubChem CID83194580
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid
SMILESC#CC(CC)(CC)NC(=O)CN[C@@H](C)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-5-12(6-2,7-3)14-10(15)8-13-9(4)11(16)17/h1,9,13H,6-8H2,2-4H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyHCKHJYURYHUWER-VIFPVBQESA-N
XLogP0.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263780
(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443409
1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81167653
2-(carboxymethylamino)propanoic acid
CID 2764308
2-(3-amino-2-methylpropyl)sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 66227491
2-(cyclohexylmethylamino)-N-(3-ethylpent-1-yn-3-yl)acetamide;methanamine
CID 143903152
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194502
N-[3-(hydroxymethyl)pentan-3-yl]-2-(propan-2-ylamino)acetamide
CID 62520694
2-(butan-2-ylamino)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62521063
2-(butan-2-ylamino)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 107865562
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 63595882
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 16564461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid (CID 83194580) is (2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid is C#CC(CC)(CC)NC(=O)CN[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is HCKHJYURYHUWER-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-12(6-2,7-3)14-10(15)8-13-9(4)11(16)17/h1,9,13H,6-8H2,2-4H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid?
(2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83194580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).