methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate

C10H18N2O2 — CID 106228592

IUPACmethyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate
SMILESC#CC(CCC)NC(CN)C(=O)OC
InChIInChI=1S/C10H18N2O2/c1-4-6-8(5-2)12-9(7-11)10(13)14-3/h2,8-9,12H,4,6-7,11H2,1,3H3
InChIKeyOQBJKZLQIMDLDF-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.12
Rot. Bonds6

About methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate

methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate (PubChem CID 106228592) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate
PubChem CID106228592
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namemethyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate
SMILESC#CC(CCC)NC(CN)C(=O)OC
InChIInChI=1S/C10H18N2O2/c1-4-6-8(5-2)12-9(7-11)10(13)14-3/h2,8-9,12H,4,6-7,11H2,1,3H3
InChIKeyOQBJKZLQIMDLDF-UHFFFAOYSA-N
XLogP-0.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(pent-1-yn-3-ylamino)hexanoate
CID 103577889
2-(hex-1-yn-3-ylamino)butanoic acid
CID 106227356
2-N-hex-1-yn-3-ylbutane-1,2-diamine
CID 106228269
ethyl 2-(pent-1-yn-3-ylamino)butanoate
CID 106229183
N-hex-1-yn-3-yl-2-methoxypropanamide
CID 103528920
4-amino-3-(hex-1-yn-3-ylamino)-1-piperidin-1-ylbutan-1-one
CID 106228317
N-(1-methoxypropan-2-yl)hex-1-yn-3-amine
CID 103520528
(2R)-2-amino-N-hex-1-yn-3-yl-3-methylbutanamide
CID 106230696
N-pentan-2-ylhex-1-yn-3-amine
CID 106226440
N-but-3-yn-2-ylhex-1-yn-3-amine
CID 106229924
methyl 2-(aminomethyl)pentanoate
CID 65220226
methyl 2-[(3-amino-1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoate
CID 23573227

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate?
The IUPAC name of methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate (CID 106228592) is methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate.
What is the SMILES notation for methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate?
The canonical SMILES for methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate is C#CC(CCC)NC(CN)C(=O)OC.
What is the InChIKey of methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate?
The InChIKey is OQBJKZLQIMDLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-4-6-8(5-2)12-9(7-11)10(13)14-3/h2,8-9,12H,4,6-7,11H2,1,3H3.
What are the key properties of methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate?
methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate has a molecular weight of 198.27 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate is sourced from PubChem (CID 106228592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).