benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

C19H26ClNO4 — CID 10474162

IUPACbenzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CC(CCl)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26ClNO4/c1-5-14(12-20)11-16(21-18(23)25-19(2,3)4)17(22)24-13-15-9-7-6-8-10-15/h5-10,14,16H,1,11-13H2,2-4H3,(H,21,23)/t14?,16-/m0/s1
InChIKeyZRCMXPKKZQVAJQ-WMCAAGNKSA-N
MW367.87 g/mol
LogP4.05
Rot. Bonds8

About benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 10474162) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Namebenzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID10474162
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Namebenzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CC(CCl)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26ClNO4/c1-5-14(12-20)11-16(21-18(23)25-19(2,3)4)17(22)24-13-15-9-7-6-8-10-15/h5-10,14,16H,1,11-13H2,2-4H3,(H,21,23)/t14?,16-/m0/s1
InChIKeyZRCMXPKKZQVAJQ-WMCAAGNKSA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
5-O-benzyl 1-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)pentanedioate
CID 90340953
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 10474162) is benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=CC(CCl)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is ZRCMXPKKZQVAJQ-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-5-14(12-20)11-16(21-18(23)25-19(2,3)4)17(22)24-13-15-9-7-6-8-10-15/h5-10,14,16H,1,11-13H2,2-4H3,(H,21,23)/t14?,16-/m0/s1.
What are the key properties of benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 367.87 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 10474162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).