(2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid

C13H23NO7 — CID 87532649

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
SMILESCC(C)(C)OC(=O)N(OC(C)(C)C)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C13H23NO7/c1-12(2,3)20-11(19)14(21-13(4,5)6)8(10(17)18)7-9(15)16/h8H,7H2,1-6H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyFIRLJJIOSMJHET-QMMMGPOBSA-N
MW305.33 g/mol
LogP1.88
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid

(2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid (PubChem CID 87532649) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
PubChem CID87532649
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
SMILESCC(C)(C)OC(=O)N(OC(C)(C)C)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C13H23NO7/c1-12(2,3)20-11(19)14(21-13(4,5)6)8(10(17)18)7-9(15)16/h8H,7H2,1-6H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyFIRLJJIOSMJHET-QMMMGPOBSA-N
XLogP1.88
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid
CID 7075430
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
CID 147861674
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid (CID 87532649) is (2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid is CC(C)(C)OC(=O)N(OC(C)(C)C)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
The InChIKey is FIRLJJIOSMJHET-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H23NO7/c1-12(2,3)20-11(19)14(21-13(4,5)6)8(10(17)18)7-9(15)16/h8H,7H2,1-6H3,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid?
(2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid has a molecular weight of 305.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid is sourced from PubChem (CID 87532649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).