methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

C17H25NO5 — CID 139813710

IUPACmethyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCOC(=O)[C@@H](O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(21)18-13(14(19)15(20)22-4)11-10-12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyJIEJPUNDJGWGFY-KBPBESRZSA-N
MW323.39 g/mol
LogP2.05
Rot. Bonds6

About methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (PubChem CID 139813710) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
PubChem CID139813710
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namemethyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCOC(=O)[C@@H](O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(21)18-13(14(19)15(20)22-4)11-10-12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyJIEJPUNDJGWGFY-KBPBESRZSA-N
XLogP2.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate
CID 142647876
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 54069581
methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate
CID 11977014
tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
CID 118389568
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
methyl (3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoate
CID 91551587

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The IUPAC name of methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (CID 139813710) is methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is COC(=O)[C@@H](O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The InChIKey is JIEJPUNDJGWGFY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2,3)23-16(21)18-13(14(19)15(20)22-4)11-10-12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H,18,21)/t13-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate has a molecular weight of 323.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is sourced from PubChem (CID 139813710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).