[(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H23NO4 — CID 174331482

IUPAC[(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=C[C@H](CC)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-7-10(8-2)17-11(15)9(3)14-12(16)18-13(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,14,16)/t9-,10+/m0/s1
InChIKeyMBSOSERZJVXLSZ-VHSXEESVSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds5

About [(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 174331482) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is [(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID174331482
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name[(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=C[C@H](CC)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-7-10(8-2)17-11(15)9(3)14-12(16)18-13(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,14,16)/t9-,10+/m0/s1
InChIKeyMBSOSERZJVXLSZ-VHSXEESVSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4,4-dimethylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146590290
tert-butyl N-[1-[methyl(pentan-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 71936586
tert-butyl N-[(2R)-3-oxopent-4-en-2-yl]carbamate
CID 14541319
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
2-aminoethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91323049
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]acetic acid
CID 14629047
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295

Frequently Asked Questions

What is the IUPAC name of [(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 174331482) is [(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=C[C@H](CC)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MBSOSERZJVXLSZ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-10(8-2)17-11(15)9(3)14-12(16)18-13(4,5)6/h7,9-10H,1,8H2,2-6H3,(H,14,16)/t9-,10+/m0/s1.
What are the key properties of [(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 174331482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).