(2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol)

C23H48N2O8 — CID 157353618

IUPAC(2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol)
SMILESCC(C)(C)O.CC(C)(C)O.CC(C)[C@@H](CN(C)C=O)C(=O)O.CC(C)[C@@H](CNC=O)C(=O)O
InChIInChI=1S/C8H15NO3.C7H13NO3.2C4H10O/c1-6(2)7(8(11)12)4-9(3)5-10;1-5(2)6(7(10)11)3-8-4-9;2*1-4(2,3)5/h5-7H,4H2,1-3H3,(H,11,12);4-6H,3H2,1-2H3,(H,8,9)(H,10,11);2*5H,1-3H3/t7-;6-;;/m11../s1
InChIKeyBHUYYXPYEXQCJK-XASYFJOBSA-N
MW480.64 g/mol
LogP2.08
Rot. Bonds10

About (2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol)

(2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol) (PubChem CID 157353618) has the molecular formula C23H48N2O8 and a molecular weight of 480.64 g/mol. Its IUPAC name is (2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol).

Molecular Properties

Compound Name(2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol)
PubChem CID157353618
Molecular FormulaC23H48N2O8
Molecular Weight480.64 g/mol
Exact Mass480.34
IUPAC Name(2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol)
SMILESCC(C)(C)O.CC(C)(C)O.CC(C)[C@@H](CN(C)C=O)C(=O)O.CC(C)[C@@H](CNC=O)C(=O)O
InChIInChI=1S/C8H15NO3.C7H13NO3.2C4H10O/c1-6(2)7(8(11)12)4-9(3)5-10;1-5(2)6(7(10)11)3-8-4-9;2*1-4(2,3)5/h5-7H,4H2,1-3H3,(H,11,12);4-6H,3H2,1-2H3,(H,8,9)(H,10,11);2*5H,1-3H3/t7-;6-;;/m11../s1
InChIKeyBHUYYXPYEXQCJK-XASYFJOBSA-N
XLogP2.08
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylbutyl)-N-methylformamide
CID 54514988
methyl 3-[formyl(methyl)amino]-2-methylpropanoate
CID 64992660
2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid
CID 115250399
N-(2-hydroxy-3,3-dimethylbutyl)formamide
CID 130752227
(2S)-3-formamido-2-hydroxypropanoic acid
CID 22855355
(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid
CID 89273133
2-[(carbamoylamino)methyl]-3-methylbutanoic acid
CID 65218090
2-[[(3-methoxy-2-methylpropyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65221880
3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 65220019
2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 65223478
3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid
CID 65219891
2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
CID 65219944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol)?
The IUPAC name of (2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol) (CID 157353618) is (2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol).
What is the SMILES notation for (2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol)?
The canonical SMILES for (2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol) is CC(C)(C)O.CC(C)(C)O.CC(C)[C@@H](CN(C)C=O)C(=O)O.CC(C)[C@@H](CNC=O)C(=O)O.
What is the InChIKey of (2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol)?
The InChIKey is BHUYYXPYEXQCJK-XASYFJOBSA-N. The full InChI is InChI=1S/C8H15NO3.C7H13NO3.2C4H10O/c1-6(2)7(8(11)12)4-9(3)5-10;1-5(2)6(7(10)11)3-8-4-9;2*1-4(2,3)5/h5-7H,4H2,1-3H3,(H,11,12);4-6H,3H2,1-2H3,(H,8,9)(H,10,11);2*5H,1-3H3/t7-;6-;;/m11../s1.
What are the key properties of (2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol)?
(2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol) has a molecular weight of 480.64 g/mol, XLogP of 2.08, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(formamidomethyl)-3-methylbutanoic acid;(2S)-2-[[formyl(methyl)amino]methyl]-3-methylbutanoic acid;bis(2-methylpropan-2-ol) is sourced from PubChem (CID 157353618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).