methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate

C20H29N3O7 — CID 171536041

IUPACmethyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29N3O7/c1-11(21-16(25)12(2)22-19(28)30-20(3,4)5)17(26)23-14-9-7-13(8-10-14)15(24)18(27)29-6/h7-12,15,24H,1-6H3,(H,21,25)(H,22,28)(H,23,26)/t11-,12-,15?/m0/s1
InChIKeyUVCKUMZDNSUBGY-GYZKLXCISA-N
MW423.47 g/mol
LogP1.25
Rot. Bonds7

About methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate

methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate (PubChem CID 171536041) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate
PubChem CID171536041
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Namemethyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29N3O7/c1-11(21-16(25)12(2)22-19(28)30-20(3,4)5)17(26)23-14-9-7-13(8-10-14)15(24)18(27)29-6/h7-12,15,24H,1-6H3,(H,21,25)(H,22,28)(H,23,26)/t11-,12-,15?/m0/s1
InChIKeyUVCKUMZDNSUBGY-GYZKLXCISA-N
XLogP1.25
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate
CID 171372607
methyl 2-[4-(carbamothioylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 22980974
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
CID 134508363
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 161062170

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate (CID 171536041) is methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate is COC(=O)C(O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate?
The InChIKey is UVCKUMZDNSUBGY-GYZKLXCISA-N. The full InChI is InChI=1S/C20H29N3O7/c1-11(21-16(25)12(2)22-19(28)30-20(3,4)5)17(26)23-14-9-7-13(8-10-14)15(24)18(27)29-6/h7-12,15,24H,1-6H3,(H,21,25)(H,22,28)(H,23,26)/t11-,12-,15?/m0/s1.
What are the key properties of methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate?
methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate has a molecular weight of 423.47 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate is sourced from PubChem (CID 171536041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).