2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid

C13H24N2O4 — CID 70219183

IUPAC2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid
SMILESCCC(C)[C@H](N)C(=O)NC(CC1CCCO1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-3-8(2)11(14)12(16)15-10(13(17)18)7-9-5-4-6-19-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)/t8?,9?,10?,11-/m0/s1
InChIKeyYUHBZBHZIHQYFK-QUBJWBRDSA-N
MW272.35 g/mol
LogP0.50
Rot. Bonds7

About 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid

2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid (PubChem CID 70219183) has the molecular formula C13H24N2O4 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid
PubChem CID70219183
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Name2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid
SMILESCCC(C)[C@H](N)C(=O)NC(CC1CCCO1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-3-8(2)11(14)12(16)15-10(13(17)18)7-9-5-4-6-19-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)/t8?,9?,10?,11-/m0/s1
InChIKeyYUHBZBHZIHQYFK-QUBJWBRDSA-N
XLogP0.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid
CID 70219190
(2S)-2-amino-3-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 61174562
2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid
CID 66894946
(2S,3S)-2-amino-3-methyl-N-[1-(oxolan-2-yl)ethyl]pentanamide
CID 61155055
2-[2-(oxolan-2-ylmethoxy)propanoylamino]butanoic acid
CID 119224066
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-oxolan-2-yl]propanoic acid
CID 155819333
ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate
CID 91484828
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 88519448
(2S,3S)-3-methyl-2-[[2-(oxolan-2-yl)acetyl]amino]pentanoic acid
CID 65157376
(2S,3S)-2-amino-N-ethyl-3-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 61435057
ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate
CID 157337378

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid (CID 70219183) is 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid is CCC(C)[C@H](N)C(=O)NC(CC1CCCO1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid?
The InChIKey is YUHBZBHZIHQYFK-QUBJWBRDSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-3-8(2)11(14)12(16)15-10(13(17)18)7-9-5-4-6-19-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)/t8?,9?,10?,11-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid?
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid is sourced from PubChem (CID 70219183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).