benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate

C20H27NO2 — CID 163203647

IUPACbenzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate
SMILESC=CC[C@@](N)(C(=O)OCc1ccccc1)[C@H](C)C#CCCCC
InChIInChI=1S/C20H27NO2/c1-4-6-7-9-12-17(3)20(21,15-5-2)19(22)23-16-18-13-10-8-11-14-18/h5,8,10-11,13-14,17H,2,4,6-7,15-16,21H2,1,3H3/t17-,20+/m1/s1
InChIKeyXHKUBWRZXWOVJC-XLIONFOSSA-N
MW313.44 g/mol
LogP3.83
Rot. Bonds8

About benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate

benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate (PubChem CID 163203647) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate
PubChem CID163203647
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Namebenzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate
SMILESC=CC[C@@](N)(C(=O)OCc1ccccc1)[C@H](C)C#CCCCC
InChIInChI=1S/C20H27NO2/c1-4-6-7-9-12-17(3)20(21,15-5-2)19(22)23-16-18-13-10-8-11-14-18/h5,8,10-11,13-14,17H,2,4,6-7,15-16,21H2,1,3H3/t17-,20+/m1/s1
InChIKeyXHKUBWRZXWOVJC-XLIONFOSSA-N
XLogP3.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-amino-2-methylnon-4-ynoate
CID 155930586
2-methylnon-4-yn-3-yl 2-(phenylmethoxycarbonylamino)acetate
CID 102505804
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
CID 11962064
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
(3R)-3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 24879672
3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 67043479
benzyl tetradec-3-ynoate
CID 12027074
benzyl 2-methylhex-5-enoate
CID 14713099
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204804

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate?
The IUPAC name of benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate (CID 163203647) is benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate.
What is the SMILES notation for benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate?
The canonical SMILES for benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate is C=CC[C@@](N)(C(=O)OCc1ccccc1)[C@H](C)C#CCCCC.
What is the InChIKey of benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate?
The InChIKey is XHKUBWRZXWOVJC-XLIONFOSSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-6-7-9-12-17(3)20(21,15-5-2)19(22)23-16-18-13-10-8-11-14-18/h5,8,10-11,13-14,17H,2,4,6-7,15-16,21H2,1,3H3/t17-,20+/m1/s1.
What are the key properties of benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate?
benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate has a molecular weight of 313.44 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-amino-3-methyl-2-prop-2-enylnon-4-ynoate is sourced from PubChem (CID 163203647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).