ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate

C16H26N2O8 — CID 90449537

IUPACethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)[C@@H](CO)NC(=O)C1(C(=O)N[C@H](CO)C(=O)OCC)CCC1
InChIInChI=1S/C16H26N2O8/c1-3-25-12(21)10(8-19)17-14(23)16(6-5-7-16)15(24)18-11(9-20)13(22)26-4-2/h10-11,19-20H,3-9H2,1-2H3,(H,17,23)(H,18,24)/t10-,11-/m1/s1
InChIKeyXHACTWIJXNFFCQ-GHMZBOCLSA-N
MW374.39 g/mol
LogP-1.76
Rot. Bonds10

About ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate

ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate (PubChem CID 90449537) has the molecular formula C16H26N2O8 and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate
PubChem CID90449537
Molecular FormulaC16H26N2O8
Molecular Weight374.39 g/mol
Exact Mass374.17
IUPAC Nameethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)[C@@H](CO)NC(=O)C1(C(=O)N[C@H](CO)C(=O)OCC)CCC1
InChIInChI=1S/C16H26N2O8/c1-3-25-12(21)10(8-19)17-14(23)16(6-5-7-16)15(24)18-11(9-20)13(22)26-4-2/h10-11,19-20H,3-9H2,1-2H3,(H,17,23)(H,18,24)/t10-,11-/m1/s1
InChIKeyXHACTWIJXNFFCQ-GHMZBOCLSA-N
XLogP-1.76
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2R)-3-hydroxy-2-[[1-[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate
CID 90449531
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CID 14420231
ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate
CID 59016112
ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate
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CID 58448718
ethyl 2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoate;hydrochloride
CID 156620479
ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate
CID 44592777
1-carbamothioyl-N-hexan-2-ylcyclobutane-1-carboxamide
CID 80589844
methyl (2S)-3-hydroxy-2-[(1-propylcyclopentyl)amino]propanoate
CID 70460776
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
ethyl 3-hydroxy-2-(2-methylpropylamino)propanoate
CID 104711257
1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide
CID 80589555

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate (CID 90449537) is ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate is CCOC(=O)[C@@H](CO)NC(=O)C1(C(=O)N[C@H](CO)C(=O)OCC)CCC1.
What is the InChIKey of ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate?
The InChIKey is XHACTWIJXNFFCQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H26N2O8/c1-3-25-12(21)10(8-19)17-14(23)16(6-5-7-16)15(24)18-11(9-20)13(22)26-4-2/h10-11,19-20H,3-9H2,1-2H3,(H,17,23)(H,18,24)/t10-,11-/m1/s1.
What are the key properties of ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate?
ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate has a molecular weight of 374.39 g/mol, XLogP of -1.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 90449537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).