2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate

C16H21NO6 — CID 11001824

IUPAC2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)COC(=O)OC(=O)[C@@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO6/c1-11(2)9-22-16(20)23-14(18)12(3)17-15(19)21-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,19)/t12-/m1/s1
InChIKeyZYJYUYWMNOEKOI-GFCCVEGCSA-N
MW323.34 g/mol
LogP2.64
Rot. Bonds6

About 2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate

2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11001824) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11001824
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)COC(=O)OC(=O)[C@@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO6/c1-11(2)9-22-16(20)23-14(18)12(3)17-15(19)21-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,19)/t12-/m1/s1
InChIKeyZYJYUYWMNOEKOI-GFCCVEGCSA-N
XLogP2.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
CID 10759382
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of 2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate (CID 11001824) is 2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for 2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for 2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate is CC(C)COC(=O)OC(=O)[C@@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ZYJYUYWMNOEKOI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO6/c1-11(2)9-22-16(20)23-14(18)12(3)17-15(19)21-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,19)/t12-/m1/s1.
What are the key properties of 2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate?
2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 323.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11001824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).