(2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C17H23NO7 — CID 135014885

IUPAC(2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](C(=O)O)C(C)(C)O
InChIInChI=1S/C17H23NO7/c1-17(2,23)14(15(20)21)12(9-13(19)24-3)18-16(22)25-10-11-7-5-4-6-8-11/h4-8,12,14,23H,9-10H2,1-3H3,(H,18,22)(H,20,21)/t12-,14+/m1/s1
InChIKeyMDVFTYLSAZTSDH-OCCSQVGLSA-N
MW353.37 g/mol
LogP1.32
Rot. Bonds8

About (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

(2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 135014885) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID135014885
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name(2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](C(=O)O)C(C)(C)O
InChIInChI=1S/C17H23NO7/c1-17(2,23)14(15(20)21)12(9-13(19)24-3)18-16(22)25-10-11-7-5-4-6-8-11/h4-8,12,14,23H,9-10H2,1-3H3,(H,18,22)(H,20,21)/t12-,14+/m1/s1
InChIKeyMDVFTYLSAZTSDH-OCCSQVGLSA-N
XLogP1.32
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-alpha-t-Butyloxycarbonyl-D-glutamic acid benzyl ester
CID 7010515
5-(Benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 295483
L-Glutamic acid, N-((1,1-dimethylethoxy)carbonyl)-, 5-(phenylmethyl) ester
CID 83589
Boc-D-glutamic acid 1-benzyl ester
CID 3255276
5-tert-Butyl N-((phenylmethoxy)carbonyl)-L-glutamate
CID 107472
1-(Phenylmethyl) hydrogen N-((1,1-dimethylethoxy)carbonyl)-L-glutamate
CID 153708
Boc-L-beta-Homoaspartic acid
CID 2761513
Z-Glu-OtBu
CID 6994036
N-Boc-D-Glutamic acid 5-benzyl ester
CID 7010513
N-beta-Benzyloxycarbonyl-N-gamma-(t-butyloxycarbonyl)-L-3,4-diaminobutyric acid
CID 13458536
N-beta-Benzyloxycarbonyl-N-gamma-(t-butyloxycarbonyl)-D-3,4-diaminobutyric acid
CID 13458537
(3S)-6-{[(benzyloxy)carbonyl]amino}-3-{[(tert-butoxy)carbonyl]amino}hexanoic acid
CID 16105711

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 135014885) is (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is COC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](C(=O)O)C(C)(C)O.
What is the InChIKey of (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is MDVFTYLSAZTSDH-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H23NO7/c1-17(2,23)14(15(20)21)12(9-13(19)24-3)18-16(22)25-10-11-7-5-4-6-8-11/h4-8,12,14,23H,9-10H2,1-3H3,(H,18,22)(H,20,21)/t12-,14+/m1/s1.
What are the key properties of (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
(2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 353.37 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methoxy-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 135014885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).