methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate

C16H22N2O6 — CID 9278088

IUPACmethyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O6/c1-16(2,3)24-15(22)17-11-7-5-10(6-8-11)13(20)18-12(9-19)14(21)23-4/h5-8,12,19H,9H2,1-4H3,(H,17,22)(H,18,20)/t12-/m0/s1
InChIKeyFAKRIRUDOUTXDK-LBPRGKRZSA-N
MW338.36 g/mol
LogP1.30
Rot. Bonds5

About methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate (PubChem CID 9278088) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
PubChem CID9278088
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Namemethyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O6/c1-16(2,3)24-15(22)17-11-7-5-10(6-8-11)13(20)18-12(9-19)14(21)23-4/h5-8,12,19H,9H2,1-4H3,(H,17,22)(H,18,20)/t12-/m0/s1
InChIKeyFAKRIRUDOUTXDK-LBPRGKRZSA-N
XLogP1.30
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
CID 169151189
methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate
CID 174060190
methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate
CID 169151212
tert-butyl N-[4-(1-methoxypropan-2-ylcarbamoyl)phenyl]carbamate
CID 45351440
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 10733521
methyl 3-hydroxy-2-(pyridine-4-carbonylamino)propanoate
CID 43407026
methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
tert-butyl N-[4-[1-[[4-(2-hydroxyethyl)benzoyl]amino]propyl]phenyl]carbamate
CID 139764695
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate (CID 9278088) is methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate?
The InChIKey is FAKRIRUDOUTXDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-16(2,3)24-15(22)17-11-7-5-10(6-8-11)13(20)18-12(9-19)14(21)23-4/h5-8,12,19H,9H2,1-4H3,(H,17,22)(H,18,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate has a molecular weight of 338.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 9278088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).