benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H23NO5 — CID 10040985

IUPACbenzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CO)CC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-13(10-18)9-14(19)21-11-12-7-5-4-6-8-12/h4-8,13,18H,9-11H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyXEGSFNZVTUGZCK-ZDUSSCGKSA-N
MW309.36 g/mol
LogP2.01
Rot. Bonds6

About benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 10040985) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID10040985
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namebenzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CO)CC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-13(10-18)9-14(19)21-11-12-7-5-4-6-8-12/h4-8,13,18H,9-11H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyXEGSFNZVTUGZCK-ZDUSSCGKSA-N
XLogP2.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 10040985) is benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@H](CO)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XEGSFNZVTUGZCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-13(10-18)9-14(19)21-11-12-7-5-4-6-8-12/h4-8,13,18H,9-11H2,1-3H3,(H,17,20)/t13-/m0/s1.
What are the key properties of benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 309.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 10040985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).