(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid

C14H17NO4 — CID 67855850

IUPAC(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
SMILESC=CC[C@@](Cc1ccccc1)(NC(=O)OC)C(=O)O
InChIInChI=1S/C14H17NO4/c1-3-9-14(12(16)17,15-13(18)19-2)10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,15,18)(H,16,17)/t14-/m0/s1
InChIKeyJYGAVSJBHOCFEX-AWEZNQCLSA-N
MW263.29 g/mol
LogP1.98
Rot. Bonds6

About (2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid

(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid (PubChem CID 67855850) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
PubChem CID67855850
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
SMILESC=CC[C@@](Cc1ccccc1)(NC(=O)OC)C(=O)O
InChIInChI=1S/C14H17NO4/c1-3-9-14(12(16)17,15-13(18)19-2)10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,15,18)(H,16,17)/t14-/m0/s1
InChIKeyJYGAVSJBHOCFEX-AWEZNQCLSA-N
XLogP1.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.98
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

(2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid
CID 67916313
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate
CID 102084219
2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 154944606
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
N-[(2R)-2-benzyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]benzamide
CID 102151860
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
2-benzyl-2-(ethylamino)-3-phenylpropanoic acid
CID 43753784
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate
CID 18722156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid?
The IUPAC name of (2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid (CID 67855850) is (2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid.
What is the SMILES notation for (2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid?
The canonical SMILES for (2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid is C=CC[C@@](Cc1ccccc1)(NC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid?
The InChIKey is JYGAVSJBHOCFEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-9-14(12(16)17,15-13(18)19-2)10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,15,18)(H,16,17)/t14-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid?
(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid is sourced from PubChem (CID 67855850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).