methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate

C11H21N3O3 — CID 163623067

IUPACmethyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate
SMILESCOC(=O)C(/C=C\C(C)C)NC(=O)[C@@H](N)CN
InChIInChI=1S/C11H21N3O3/c1-7(2)4-5-9(11(16)17-3)14-10(15)8(13)6-12/h4-5,7-9H,6,12-13H2,1-3H3,(H,14,15)/b5-4-/t8-,9?/m0/s1
InChIKeyHPUVSKAJIKTRDK-JNEXSOJQSA-N
MW243.31 g/mol
LogP-0.86
Rot. Bonds6

About methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate

methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate (PubChem CID 163623067) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate
PubChem CID163623067
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Namemethyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate
SMILESCOC(=O)C(/C=C\C(C)C)NC(=O)[C@@H](N)CN
InChIInChI=1S/C11H21N3O3/c1-7(2)4-5-9(11(16)17-3)14-10(15)8(13)6-12/h4-5,7-9H,6,12-13H2,1-3H3,(H,14,15)/b5-4-/t8-,9?/m0/s1
InChIKeyHPUVSKAJIKTRDK-JNEXSOJQSA-N
XLogP-0.86
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate with MolForge

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Related Compounds

(3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid
CID 54415040
2,3-diamino-N-propan-2-ylpropanamide
CID 166956225
(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]propanoic acid
CID 11949297
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]propanoic acid;dihydrochloride
CID 11949294
2,3-diamino-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]propanamide
CID 11949429
methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
CID 11021223
methyl (2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]propanoate
CID 155460298
propan-2-yl 2,3-diaminopropanoate
CID 141295176
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl 2-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62669479
(2R)-2-amino-N-[(2R)-1-aminopropan-2-yl]butanamide
CID 131206927

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate?
The IUPAC name of methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate (CID 163623067) is methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate.
What is the SMILES notation for methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate?
The canonical SMILES for methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate is COC(=O)C(/C=C\C(C)C)NC(=O)[C@@H](N)CN.
What is the InChIKey of methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate?
The InChIKey is HPUVSKAJIKTRDK-JNEXSOJQSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-7(2)4-5-9(11(16)17-3)14-10(15)8(13)6-12/h4-5,7-9H,6,12-13H2,1-3H3,(H,14,15)/b5-4-/t8-,9?/m0/s1.
What are the key properties of methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate?
methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate has a molecular weight of 243.31 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-methylhex-3-enoate is sourced from PubChem (CID 163623067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).