benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide

C17H23NO6 — CID 157460571

IUPACbenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.O=C=O
InChIInChI=1S/C16H23NO4.CO2/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12;2-1-3/h6-10,13H,5,11H2,1-4H3,(H,17,19);/t13-;/m0./s1
InChIKeyBTWKPBSPVNLNCO-ZOWNYOTGSA-N
MW337.37 g/mol
LogP2.45
Rot. Bonds5

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide (PubChem CID 157460571) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
PubChem CID157460571
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.O=C=O
InChIInChI=1S/C16H23NO4.CO2/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12;2-1-3/h6-10,13H,5,11H2,1-4H3,(H,17,19);/t13-;/m0./s1
InChIKeyBTWKPBSPVNLNCO-ZOWNYOTGSA-N
XLogP2.45
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
CID 90859643
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
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
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide?
The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide (CID 157460571) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide.
What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide?
The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide is CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.O=C=O.
What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide?
The InChIKey is BTWKPBSPVNLNCO-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H23NO4.CO2/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12;2-1-3/h6-10,13H,5,11H2,1-4H3,(H,17,19);/t13-;/m0./s1.
What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide?
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide has a molecular weight of 337.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide is sourced from PubChem (CID 157460571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).