methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate

C11H21NO3 — CID 154721478

IUPACmethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate
SMILESCC/C=C/[C@H](CC)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C11H21NO3/c1-4-6-7-9(5-2)12-10(8-13)11(14)15-3/h6-7,9-10,12-13H,4-5,8H2,1-3H3/b7-6+/t9-,10-/m0/s1
InChIKeyNTJJDHKNTJJBCW-CAFLDADYSA-N
MW215.29 g/mol
LogP0.85
Rot. Bonds7

About methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate (PubChem CID 154721478) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate
PubChem CID154721478
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namemethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate
SMILESCC/C=C/[C@H](CC)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C11H21NO3/c1-4-6-7-9(5-2)12-10(8-13)11(14)15-3/h6-7,9-10,12-13H,4-5,8H2,1-3H3/b7-6+/t9-,10-/m0/s1
InChIKeyNTJJDHKNTJJBCW-CAFLDADYSA-N
XLogP0.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methylhex-3-enoate
CID 544076
methyl (E)-2-hydroxyhex-3-enoate
CID 122163215
methyl (2S)-3-hydroxy-2-(iodoamino)propanoate
CID 147455572
methyl 2-formamido-3-hydroxypropanoate
CID 20784540
methyl 3-hydroxy-2-[(2-propoxyacetyl)amino]propanoate
CID 104701957
methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462
methyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
CID 90449496
methyl 2-(diethylsulfamoylamino)-3-hydroxypropanoate
CID 43624339
2-[(1-methoxy-1-oxobutan-2-yl)amino]-3-methylbutanoic acid
CID 115353276
methyl 2-(cyanoamino)-3-hydroxypropanoate
CID 107856866
methyl 2-[(1-amino-1-oxobutan-2-yl)amino]-4-methylpentanoate
CID 62901379
ethane;methyl (2R)-2-methylbutanoate
CID 143689114

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate (CID 154721478) is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate is CC/C=C/[C@H](CC)N[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate?
The InChIKey is NTJJDHKNTJJBCW-CAFLDADYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-6-7-9(5-2)12-10(8-13)11(14)15-3/h6-7,9-10,12-13H,4-5,8H2,1-3H3/b7-6+/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate has a molecular weight of 215.29 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 154721478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).