(2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid

C25H50N2O13 — CID 158164323

IUPAC(2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid
SMILESC.C.CCCCC(=O)C(=O)O.CCCCC(N)[C@H](C)O.NC(CCC(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C7H17NO.C6H10O3.C5H9NO4.C5H6O5.2CH4/c1-3-4-5-7(8)6(2)9;1-2-3-4-5(7)6(8)9;2*6-3(5(9)10)1-2-4(7)8;;/h6-7,9H,3-5,8H2,1-2H3;2-4H2,1H3,(H,8,9);3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10);2*1H4/t6-,7?;;;;;/m0...../s1
InChIKeyFWQRUPCRJMNFRC-XVXSWRBXSA-N
MW586.68 g/mol
LogP1.76
Rot. Bonds16

About (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid

(2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid (PubChem CID 158164323) has the molecular formula C25H50N2O13 and a molecular weight of 586.68 g/mol. Its IUPAC name is (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid.

Molecular Properties

Compound Name(2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid
PubChem CID158164323
Molecular FormulaC25H50N2O13
Molecular Weight586.68 g/mol
Exact Mass586.33
IUPAC Name(2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid
SMILESC.C.CCCCC(=O)C(=O)O.CCCCC(N)[C@H](C)O.NC(CCC(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C7H17NO.C6H10O3.C5H9NO4.C5H6O5.2CH4/c1-3-4-5-7(8)6(2)9;1-2-3-4-5(7)6(8)9;2*6-3(5(9)10)1-2-4(7)8;;/h6-7,9H,3-5,8H2,1-2H3;2-4H2,1H3,(H,8,9);3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10);2*1H4/t6-,7?;;;;;/m0...../s1
InChIKeyFWQRUPCRJMNFRC-XVXSWRBXSA-N
XLogP1.76
TPSA292.91 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 51.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid with MolForge

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Related Compounds

(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid
CID 160842608
2,6-diaminoheptanedioic acid;2-oxopentanedioic acid
CID 138506227
bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid
CID 158953079
2-aminohexanedioic acid;2-oxohexanedioic acid
CID 175488251
(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
CID 158042899
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
CID 158254947
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
2-aminopentanoic acid;pentanoic acid
CID 158644900
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
2-aminohexanedioic acid;2-oxohexanedioic acid;urea
CID 175488248

Frequently Asked Questions

What is the IUPAC name of (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid?
The IUPAC name of (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid (CID 158164323) is (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid.
What is the SMILES notation for (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid?
The canonical SMILES for (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid is C.C.CCCCC(=O)C(=O)O.CCCCC(N)[C@H](C)O.NC(CCC(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O.
What is the InChIKey of (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid?
The InChIKey is FWQRUPCRJMNFRC-XVXSWRBXSA-N. The full InChI is InChI=1S/C7H17NO.C6H10O3.C5H9NO4.C5H6O5.2CH4/c1-3-4-5-7(8)6(2)9;1-2-3-4-5(7)6(8)9;2*6-3(5(9)10)1-2-4(7)8;;/h6-7,9H,3-5,8H2,1-2H3;2-4H2,1H3,(H,8,9);3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10);2*1H4/t6-,7?;;;;;/m0...../s1.
What are the key properties of (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid?
(2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid has a molecular weight of 586.68 g/mol, XLogP of 1.76, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid is sourced from PubChem (CID 158164323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).