methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate

C9H16N2O3 — CID 147192455

IUPACmethyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)CN)C(=O)OC
InChIInChI=1S/C9H16N2O3/c1-3-4-5-7(9(13)14-2)11-8(12)6-10/h3,7H,1,4-6,10H2,2H3,(H,11,12)/t7-/m0/s1
InChIKeyCBRYTOLYNMNLJW-ZETCQYMHSA-N
MW200.24 g/mol
LogP-0.43
Rot. Bonds6

About methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate

methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate (PubChem CID 147192455) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate
PubChem CID147192455
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)CN)C(=O)OC
InChIInChI=1S/C9H16N2O3/c1-3-4-5-7(9(13)14-2)11-8(12)6-10/h3,7H,1,4-6,10H2,2H3,(H,11,12)/t7-/m0/s1
InChIKeyCBRYTOLYNMNLJW-ZETCQYMHSA-N
XLogP-0.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate?
The IUPAC name of methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate (CID 147192455) is methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate?
The canonical SMILES for methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate is C=CCC[C@H](NC(=O)CN)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate?
The InChIKey is CBRYTOLYNMNLJW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-4-5-7(9(13)14-2)11-8(12)6-10/h3,7H,1,4-6,10H2,2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate?
methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate has a molecular weight of 200.24 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-aminoacetyl)amino]hex-5-enoate is sourced from PubChem (CID 147192455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).