(2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid

C6H10N4O8 — CID 102254090

IUPAC(2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid
SMILESCC(C[C@H](N)C(=O)O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H10N4O8/c1-3(2-4(7)5(11)12)6(8(13)14,9(15)16)10(17)18/h3-4H,2,7H2,1H3,(H,11,12)/t3?,4-/m0/s1
InChIKeyOLSDDVYKOLSYAK-BKLSDQPFSA-N
MW266.17 g/mol
LogP-1.09
Rot. Bonds7

About (2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid

(2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid (PubChem CID 102254090) has the molecular formula C6H10N4O8 and a molecular weight of 266.17 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid
PubChem CID102254090
Molecular FormulaC6H10N4O8
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name(2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid
SMILESCC(C[C@H](N)C(=O)O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H10N4O8/c1-3(2-4(7)5(11)12)6(8(13)14,9(15)16)10(17)18/h3-4H,2,7H2,1H3,(H,11,12)/t3?,4-/m0/s1
InChIKeyOLSDDVYKOLSYAK-BKLSDQPFSA-N
XLogP-1.09
TPSA192.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4,4,4-trinitrobutanoic acid
CID 15312446
2-amino-4-methyl-4-nitropentanoic acid
CID 11469376
(2S)-2-amino-4-methyl-4-nitropentanoic acid
CID 154154915
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-amino-4-methylpentanoic acid;chromium
CID 88640601
2-amino-4-hydroxypentanoic acid
CID 14021586
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
(2R,4R)-2-amino-4-fluoropentanoic acid
CID 55283897
sodium;(2S)-2-amino-4-methylpentanoic acid;hydride
CID 173065319
(2S)-2-amino-4-deuterio-4-methylpentanoic acid
CID 71309041

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid?
The IUPAC name of (2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid (CID 102254090) is (2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid?
The canonical SMILES for (2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid is CC(C[C@H](N)C(=O)O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid?
The InChIKey is OLSDDVYKOLSYAK-BKLSDQPFSA-N. The full InChI is InChI=1S/C6H10N4O8/c1-3(2-4(7)5(11)12)6(8(13)14,9(15)16)10(17)18/h3-4H,2,7H2,1H3,(H,11,12)/t3?,4-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid?
(2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid has a molecular weight of 266.17 g/mol, XLogP of -1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid is sourced from PubChem (CID 102254090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).