dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate

C22H32N2O8 — CID 10742285

IUPACdimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
SMILESCOC(=O)[C@H](CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H32N2O8/c1-22(2,3)32-21(28)24-17(19(26)30-5)13-9-12-16(18(25)29-4)23-20(27)31-14-15-10-7-6-8-11-15/h6-8,10-11,16-17H,9,12-14H2,1-5H3,(H,23,27)(H,24,28)/t16-,17+/m0/s1
InChIKeyYQXZOYXVXACTRL-DLBZAZTESA-N
MW452.50 g/mol
LogP2.69
Rot. Bonds10

About dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate

dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate (PubChem CID 10742285) has the molecular formula C22H32N2O8 and a molecular weight of 452.50 g/mol. Its IUPAC name is dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate.

Molecular Properties

Compound Namedimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
PubChem CID10742285
Molecular FormulaC22H32N2O8
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Namedimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
SMILESCOC(=O)[C@H](CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H32N2O8/c1-22(2,3)32-21(28)24-17(19(26)30-5)13-9-12-16(18(25)29-4)23-20(27)31-14-15-10-7-6-8-11-15/h6-8,10-11,16-17H,9,12-14H2,1-5H3,(H,23,27)(H,24,28)/t16-,17+/m0/s1
InChIKeyYQXZOYXVXACTRL-DLBZAZTESA-N
XLogP2.69
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
(2S)-2-[[(2S)-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-(phenylmethoxycarbonylamino)heptanoyl]amino]propanoic acid
CID 57139552
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
1-O-methyl 7-O-(2-trimethylsilylethyl) (2R,6S)-6-[[(4R)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 11115101

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate?
The IUPAC name of dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate (CID 10742285) is dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate.
What is the SMILES notation for dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate?
The canonical SMILES for dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate is COC(=O)[C@H](CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OCc1ccccc1.
What is the InChIKey of dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate?
The InChIKey is YQXZOYXVXACTRL-DLBZAZTESA-N. The full InChI is InChI=1S/C22H32N2O8/c1-22(2,3)32-21(28)24-17(19(26)30-5)13-9-12-16(18(25)29-4)23-20(27)31-14-15-10-7-6-8-11-15/h6-8,10-11,16-17H,9,12-14H2,1-5H3,(H,23,27)(H,24,28)/t16-,17+/m0/s1.
What are the key properties of dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate?
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate has a molecular weight of 452.50 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate is sourced from PubChem (CID 10742285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).