benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate

C25H31NO4 — CID 154955613

IUPACbenzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=CC[C@@](CNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO4/c1-5-16-25(17-20-12-8-6-9-13-20,19-26-23(28)30-24(2,3)4)22(27)29-18-21-14-10-7-11-15-21/h5-15H,1,16-19H2,2-4H3,(H,26,28)/t25-/m0/s1
InChIKeyRTOOWTRLESIBML-VWLOTQADSA-N
MW409.53 g/mol
LogP5.06
Rot. Bonds9

About benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate

benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (PubChem CID 154955613) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.

Molecular Properties

Compound Namebenzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
PubChem CID154955613
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namebenzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=CC[C@@](CNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO4/c1-5-16-25(17-20-12-8-6-9-13-20,19-26-23(28)30-24(2,3)4)22(27)29-18-21-14-10-7-11-15-21/h5-15H,1,16-19H2,2-4H3,(H,26,28)/t25-/m0/s1
InChIKeyRTOOWTRLESIBML-VWLOTQADSA-N
XLogP5.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.06
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

2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 154944606
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
tert-butyl N-[(2S)-2-acetyl-2-benzylpent-4-enyl]carbamate;tert-butyl (3S)-3-benzyl-4-oxo-3-prop-2-enylpiperidine-1-carboxylate;methane
CID 164993555
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The IUPAC name of benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (CID 154955613) is benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.
What is the SMILES notation for benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The canonical SMILES for benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is C=CC[C@@](CNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The InChIKey is RTOOWTRLESIBML-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31NO4/c1-5-16-25(17-20-12-8-6-9-13-20,19-26-23(28)30-24(2,3)4)22(27)29-18-21-14-10-7-11-15-21/h5-15H,1,16-19H2,2-4H3,(H,26,28)/t25-/m0/s1.
What are the key properties of benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate has a molecular weight of 409.53 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is sourced from PubChem (CID 154955613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).