4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid

C18H32N2O6 — CID 167269919

IUPAC4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid
SMILESCC(C)CC(C(=O)O)N(C)C(=O)C(C)COC(=O)[C@@H](C)NC(=O)C(C)C
InChIInChI=1S/C18H32N2O6/c1-10(2)8-14(17(23)24)20(7)16(22)12(5)9-26-18(25)13(6)19-15(21)11(3)4/h10-14H,8-9H2,1-7H3,(H,19,21)(H,23,24)/t12?,13-,14?/m1/s1
InChIKeyVRXRTUDFGYOCNH-ROKHWSDSSA-N
MW372.46 g/mol
LogP1.28
Rot. Bonds10

About 4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid

4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid (PubChem CID 167269919) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is 4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid
PubChem CID167269919
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid
SMILESCC(C)CC(C(=O)O)N(C)C(=O)C(C)COC(=O)[C@@H](C)NC(=O)C(C)C
InChIInChI=1S/C18H32N2O6/c1-10(2)8-14(17(23)24)20(7)16(22)12(5)9-26-18(25)13(6)19-15(21)11(3)4/h10-14H,8-9H2,1-7H3,(H,19,21)(H,23,24)/t12?,13-,14?/m1/s1
InChIKeyVRXRTUDFGYOCNH-ROKHWSDSSA-N
XLogP1.28
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methoxycarbonyl(methyl)amino]-4-methylpentanoic acid
CID 10608215
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CID 90193895
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid
CID 11636178
(2S)-4-methyl-2-[2-methylpropanoyl(2-methylpropyl)amino]pentanoic acid
CID 54292469
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
(2R)-2-[[(2R)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-2-(methylamino)acetyl]amino]acetyl]-methylamino]-4-methylpentanoic acid
CID 11852301
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
CID 14581813
N-(2-aminoethyl)-2-(dimethylamino)-4-methylpentanamide
CID 170685872
2-[(3-methoxy-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119188229
methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 24778176

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid (CID 167269919) is 4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid is CC(C)CC(C(=O)O)N(C)C(=O)C(C)COC(=O)[C@@H](C)NC(=O)C(C)C.
What is the InChIKey of 4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid?
The InChIKey is VRXRTUDFGYOCNH-ROKHWSDSSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-10(2)8-14(17(23)24)20(7)16(22)12(5)9-26-18(25)13(6)19-15(21)11(3)4/h10-14H,8-9H2,1-7H3,(H,19,21)(H,23,24)/t12?,13-,14?/m1/s1.
What are the key properties of 4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid?
4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid has a molecular weight of 372.46 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl-[2-methyl-3-[(2R)-2-(2-methylpropanoylamino)propanoyl]oxypropanoyl]amino]pentanoic acid is sourced from PubChem (CID 167269919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).