methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate

C20H31NO5 — CID 11089834

IUPACmethyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
SMILESCOC(=O)[C@@H](O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO5/c1-14(2)12-16(17(22)18(23)25-6)21(19(24)26-20(3,4)5)13-15-10-8-7-9-11-15/h7-11,14,16-17,22H,12-13H2,1-6H3/t16-,17-/m0/s1
InChIKeyPZCVECGHXOSTCZ-IRXDYDNUSA-N
MW365.47 g/mol
LogP3.37
Rot. Bonds7

About methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate

methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate (PubChem CID 11089834) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
PubChem CID11089834
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Namemethyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
SMILESCOC(=O)[C@@H](O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO5/c1-14(2)12-16(17(22)18(23)25-6)21(19(24)26-20(3,4)5)13-15-10-8-7-9-11-15/h7-11,14,16-17,22H,12-13H2,1-6H3/t16-,17-/m0/s1
InChIKeyPZCVECGHXOSTCZ-IRXDYDNUSA-N
XLogP3.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 70478202
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
tert-butyl N-benzyl-N-[(2S,3S)-1-(furan-2-yl)-2-hydroxy-1-oxopentan-3-yl]carbamate
CID 132530497
1-O-tert-butyl 4-O-methyl (2R)-2-[benzyl-[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]butanedioate
CID 68597231
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
tert-butyl N-benzyl-N-[phenyl(trimethylstannyl)methyl]carbamate
CID 177468393
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate?
The IUPAC name of methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate (CID 11089834) is methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate.
What is the SMILES notation for methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate?
The canonical SMILES for methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate is COC(=O)[C@@H](O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate?
The InChIKey is PZCVECGHXOSTCZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H31NO5/c1-14(2)12-16(17(22)18(23)25-6)21(19(24)26-20(3,4)5)13-15-10-8-7-9-11-15/h7-11,14,16-17,22H,12-13H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate?
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate has a molecular weight of 365.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate is sourced from PubChem (CID 11089834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).