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

C10H18N2O3 — CID 90161899

IUPACmethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)[C@H](C)N)C(=O)OC
InChIInChI=1S/C10H18N2O3/c1-4-5-6-8(10(14)15-3)12-9(13)7(2)11/h4,7-8H,1,5-6,11H2,2-3H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyZBFCZHUZVDTOLP-YUMQZZPRSA-N
MW214.26 g/mol
LogP-0.04
Rot. Bonds6

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

methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate (PubChem CID 90161899) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
PubChem CID90161899
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Namemethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)[C@H](C)N)C(=O)OC
InChIInChI=1S/C10H18N2O3/c1-4-5-6-8(10(14)15-3)12-9(13)7(2)11/h4,7-8H,1,5-6,11H2,2-3H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyZBFCZHUZVDTOLP-YUMQZZPRSA-N
XLogP-0.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate
CID 134251298
methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate
CID 91978262
methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate
CID 159429631
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765
methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate
CID 101146041
(2R)-2-amino-N-(2-but-3-enoxyethyl)propanamide
CID 106398122
methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate
CID 87461138
methyl (2R)-2-methylnon-8-enoate
CID 58289580
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
CID 139615150
[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl] 5-amino-2-(2-aminopropanoylamino)-5-oxopentanoate
CID 174966771

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate (CID 90161899) is methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate is C=CCC[C@H](NC(=O)[C@H](C)N)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate?
The InChIKey is ZBFCZHUZVDTOLP-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-5-6-8(10(14)15-3)12-9(13)7(2)11/h4,7-8H,1,5-6,11H2,2-3H3,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate?
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate has a molecular weight of 214.26 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate is sourced from PubChem (CID 90161899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).