4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate

C19H18NO6- — CID 53448599

IUPAC4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(CC(NC(=O)OCc1ccccc1)C(=O)[O-])OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-17(25-12-14-7-3-1-4-8-14)11-16(18(22)23)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/p-1
InChIKeyVUKCNAATVIWRTF-UHFFFAOYSA-M
MW356.35 g/mol
LogP1.16
Rot. Bonds8

About 4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate

4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 53448599) has the molecular formula C19H18NO6- and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID53448599
Molecular FormulaC19H18NO6-
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(CC(NC(=O)OCc1ccccc1)C(=O)[O-])OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-17(25-12-14-7-3-1-4-8-14)11-16(18(22)23)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/p-1
InChIKeyVUKCNAATVIWRTF-UHFFFAOYSA-M
XLogP1.16
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 7020253
(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate
CID 7021868
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of 4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate (CID 53448599) is 4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for 4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for 4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate is O=C(CC(NC(=O)OCc1ccccc1)C(=O)[O-])OCc1ccccc1.
What is the InChIKey of 4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is VUKCNAATVIWRTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19NO6/c21-17(25-12-14-7-3-1-4-8-14)11-16(18(22)23)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/p-1.
What are the key properties of 4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate?
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 356.35 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 53448599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).