7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate

C26H41N3O6 — CID 175892283

IUPAC7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate
SMILESCOC(=O)[C@H](CCCC(N)C(=O)OC(C)(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(C)(C)C
InChIInChI=1S/C26H41N3O6/c1-25(2,3)24(33)29-20(16-17-12-9-8-10-13-17)21(30)28-19(23(32)34-7)15-11-14-18(27)22(31)35-26(4,5)6/h8-10,12-13,18-20H,11,14-16,27H2,1-7H3,(H,28,30)(H,29,33)/t18?,19-,20+/m0/s1
InChIKeyGOWNAOWCAACUIL-NRRUETGQSA-N
MW491.63 g/mol
LogP2.26
Rot. Bonds11

About 7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate

7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate (PubChem CID 175892283) has the molecular formula C26H41N3O6 and a molecular weight of 491.63 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate
PubChem CID175892283
Molecular FormulaC26H41N3O6
Molecular Weight491.63 g/mol
Exact Mass491.30
IUPAC Name7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate
SMILESCOC(=O)[C@H](CCCC(N)C(=O)OC(C)(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(C)(C)C
InChIInChI=1S/C26H41N3O6/c1-25(2,3)24(33)29-20(16-17-12-9-8-10-13-17)21(30)28-19(23(32)34-7)15-11-14-18(27)22(31)35-26(4,5)6/h8-10,12-13,18-20H,11,14-16,27H2,1-7H3,(H,28,30)(H,29,33)/t18?,19-,20+/m0/s1
InChIKeyGOWNAOWCAACUIL-NRRUETGQSA-N
XLogP2.26
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055157
methyl (2S)-2-[[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoate
CID 138478582
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate (CID 175892283) is 7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate is COC(=O)[C@H](CCCC(N)C(=O)OC(C)(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate?
The InChIKey is GOWNAOWCAACUIL-NRRUETGQSA-N. The full InChI is InChI=1S/C26H41N3O6/c1-25(2,3)24(33)29-20(16-17-12-9-8-10-13-17)21(30)28-19(23(32)34-7)15-11-14-18(27)22(31)35-26(4,5)6/h8-10,12-13,18-20H,11,14-16,27H2,1-7H3,(H,28,30)(H,29,33)/t18?,19-,20+/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate?
7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate has a molecular weight of 491.63 g/mol, XLogP of 2.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-methyl (2S)-6-amino-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]heptanedioate is sourced from PubChem (CID 175892283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).