benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate

C19H19NO4 — CID 14780336

IUPACbenzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
SMILESC=C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c1-2-17(18(21)23-13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h2-12,17H,1,13-14H2,(H,20,22)/t17-/m0/s1
InChIKeyHQVFQPJHUWRTIG-KRWDZBQOSA-N
MW325.36 g/mol
LogP3.21
Rot. Bonds7

About benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate

benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate (PubChem CID 14780336) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
PubChem CID14780336
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namebenzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
SMILESC=C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c1-2-17(18(21)23-13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h2-12,17H,1,13-14H2,(H,20,22)/t17-/m0/s1
InChIKeyHQVFQPJHUWRTIG-KRWDZBQOSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.21
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

benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
CID 101429851
4-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 90135730
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
CID 142642454
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate
CID 175200641
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate?
The IUPAC name of benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate (CID 14780336) is benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate.
What is the SMILES notation for benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate?
The canonical SMILES for benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate is C=C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate?
The InChIKey is HQVFQPJHUWRTIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-17(18(21)23-13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h2-12,17H,1,13-14H2,(H,20,22)/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate?
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate has a molecular weight of 325.36 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate is sourced from PubChem (CID 14780336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).