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

C12H22N2O4 — CID 70219190

IUPAC2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid
SMILESCC(C)[C@H](N)C(=O)NC(CC1CCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-7(2)10(13)11(15)14-9(12(16)17)6-8-4-3-5-18-8/h7-10H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)/t8?,9?,10-/m0/s1
InChIKeyKNLCAJAZAJHJOW-RTBKNWGFSA-N
MW258.32 g/mol
LogP0.11
Rot. Bonds6

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

2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid (PubChem CID 70219190) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid
PubChem CID70219190
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid
SMILESCC(C)[C@H](N)C(=O)NC(CC1CCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-7(2)10(13)11(15)14-9(12(16)17)6-8-4-3-5-18-8/h7-10H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)/t8?,9?,10-/m0/s1
InChIKeyKNLCAJAZAJHJOW-RTBKNWGFSA-N
XLogP0.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid
CID 70219183
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-oxolan-2-yl]propanoic acid
CID 155819333
2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid
CID 66894946
(2R)-2-amino-3-[(2R)-oxolan-2-yl]propanoic acid;hydrochloride
CID 155943705
(2R)-2-amino-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]butanamide
CID 79013082
2-[2-(oxolan-2-ylmethoxy)propanoylamino]butanoic acid
CID 119224066
2-amino-N-(oxolan-2-ylmethyl)propanamide
CID 24697469
(2S)-2-amino-N-(oxolan-2-ylmethyl)propanamide
CID 61145996
(2S)-2-amino-3-methyl-N-[2-[methyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]butanamide
CID 82961613
(2R)-1-(oxolan-2-yl)propan-2-amine
CID 104932128
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145458879

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid (CID 70219190) is 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid is CC(C)[C@H](N)C(=O)NC(CC1CCCO1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid?
The InChIKey is KNLCAJAZAJHJOW-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(2)10(13)11(15)14-9(12(16)17)6-8-4-3-5-18-8/h7-10H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)/t8?,9?,10-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid?
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.11, 6 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-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid is sourced from PubChem (CID 70219190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).