2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid

C18H25NO4 — CID 154944606

IUPAC2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
SMILESC=CCC(CNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H25NO4/c1-5-11-18(15(20)21,12-14-9-7-6-8-10-14)13-19-16(22)23-17(2,3)4/h5-10H,1,11-13H2,2-4H3,(H,19,22)(H,20,21)
InChIKeyASXSNYYGHRKVEQ-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.40
Rot. Bonds7

About 2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid

2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid (PubChem CID 154944606) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
PubChem CID154944606
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
SMILESC=CCC(CNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H25NO4/c1-5-11-18(15(20)21,12-14-9-7-6-8-10-14)13-19-16(22)23-17(2,3)4/h5-10H,1,11-13H2,2-4H3,(H,19,22)(H,20,21)
InChIKeyASXSNYYGHRKVEQ-UHFFFAOYSA-N
XLogP3.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 154955613
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
(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid
CID 132551082
(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 11078068
methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 44820056
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
2,2-bis(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106490227
methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 10658806

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid?
The IUPAC name of 2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid (CID 154944606) is 2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid.
What is the SMILES notation for 2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid?
The canonical SMILES for 2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid is C=CCC(CNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid?
The InChIKey is ASXSNYYGHRKVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-11-18(15(20)21,12-14-9-7-6-8-10-14)13-19-16(22)23-17(2,3)4/h5-10H,1,11-13H2,2-4H3,(H,19,22)(H,20,21).
What are the key properties of 2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid?
2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid is sourced from PubChem (CID 154944606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).