(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid

C15H25NO8 — CID 87547785

IUPAC(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO8/c1-14(2,3)23-12(21)16(13(22)24-15(4,5)6)9(11(19)20)7-8-10(17)18/h9H,7-8H2,1-6H3,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyKHKQQDHVMAPIMY-VIFPVBQESA-N
MW347.36 g/mol
LogP2.48
Rot. Bonds5

About (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid

(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid (PubChem CID 87547785) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
PubChem CID87547785
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO8/c1-14(2,3)23-12(21)16(13(22)24-15(4,5)6)9(11(19)20)7-8-10(17)18/h9H,7-8H2,1-6H3,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyKHKQQDHVMAPIMY-VIFPVBQESA-N
XLogP2.48
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
CID 2724758
2-{[(Tert-butoxy)carbonyl]amino}pentanedioic acid
CID 433622
(2R)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
CID 7019046
1-[(Tert-butoxy)carbonyl]-4-methylazetidine-2-carboxylic acid
CID 130003976
rac-(2R,4S)-1-((tert-butoxy)carbonyl)-4-methylazetidine-2-carboxylic acid
CID 130942964
(4S)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 134205126
Dimethyl (S)-2-[Bis(Boc)amino]pentanedioate
CID 10643187
(2R)-5-(tert-butoxy)-2-(dimethylamino)-5-oxopentanoic acid
CID 165800140
(2S)-5-(tert-butoxy)-2-(dimethylamino)-5-oxopentanoic acid
CID 165817315
(4R)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 171689522
2-[Fluoromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 88122464
(S)-2-[Boc-(methyl)amino]-5-fluoropentanoic Acid
CID 174175680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid (CID 87547785) is (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The InChIKey is KHKQQDHVMAPIMY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H25NO8/c1-14(2,3)23-12(21)16(13(22)24-15(4,5)6)9(11(19)20)7-8-10(17)18/h9H,7-8H2,1-6H3,(H,17,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid has a molecular weight of 347.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid is sourced from PubChem (CID 87547785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).