(2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid

C17H31N3O9 — CID 158459469

IUPAC(2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid
SMILESCC(C)C[C@H](N=O)C(=O)O.CC(C)[C@H](N=O)C(=O)O.CC[C@H](C)[C@H](N=O)C(=O)O
InChIInChI=1S/2C6H11NO3.C5H9NO3/c1-4(2)3-5(7-10)6(8)9;1-3-4(2)5(7-10)6(8)9;1-3(2)4(6-9)5(7)8/h2*4-5H,3H2,1-2H3,(H,8,9);3-4H,1-2H3,(H,7,8)/t5-;4-,5-;4-/m000/s1
InChIKeyHEZIHNBVVOCMHR-ZTZWCFDHSA-N
MW421.45 g/mol
LogP3.37
Rot. Bonds11

About (2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid

(2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid (PubChem CID 158459469) has the molecular formula C17H31N3O9 and a molecular weight of 421.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid
PubChem CID158459469
Molecular FormulaC17H31N3O9
Molecular Weight421.45 g/mol
Exact Mass421.21
IUPAC Name(2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid
SMILESCC(C)C[C@H](N=O)C(=O)O.CC(C)[C@H](N=O)C(=O)O.CC[C@H](C)[C@H](N=O)C(=O)O
InChIInChI=1S/2C6H11NO3.C5H9NO3/c1-4(2)3-5(7-10)6(8)9;1-3-4(2)5(7-10)6(8)9;1-3(2)4(6-9)5(7)8/h2*4-5H,3H2,1-2H3,(H,8,9);3-4H,1-2H3,(H,7,8)/t5-;4-,5-;4-/m000/s1
InChIKeyHEZIHNBVVOCMHR-ZTZWCFDHSA-N
XLogP3.37
TPSA200.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate
CID 141294411
3-methyl-2-(sulfonylamino)pentanoic acid
CID 174436724
sodium (2S)-4-methyl-2-nitrosopentanoate
CID 141230508
2-(1-carboxyethylamino)-3-methylpentanoic acid
CID 155253575
2-(2,6-dimethylheptan-4-ylamino)propanoic acid
CID 61499456
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;bis(2-amino-4-methylpentanoic acid)
CID 175377800
2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
(2S,3S)-3-methyl-2-(propylamino)pentanoic acid
CID 140981705
2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid
CID 119211507
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
alumane;2,4,5-trimethylheptane
CID 174508217

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid?
The IUPAC name of (2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid (CID 158459469) is (2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid is CC(C)C[C@H](N=O)C(=O)O.CC(C)[C@H](N=O)C(=O)O.CC[C@H](C)[C@H](N=O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid?
The InChIKey is HEZIHNBVVOCMHR-ZTZWCFDHSA-N. The full InChI is InChI=1S/2C6H11NO3.C5H9NO3/c1-4(2)3-5(7-10)6(8)9;1-3-4(2)5(7-10)6(8)9;1-3(2)4(6-9)5(7)8/h2*4-5H,3H2,1-2H3,(H,8,9);3-4H,1-2H3,(H,7,8)/t5-;4-,5-;4-/m000/s1.
What are the key properties of (2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid?
(2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid has a molecular weight of 421.45 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid is sourced from PubChem (CID 158459469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).