(2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid

C11H18N2O5 — CID 55230932

IUPAC(2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)CCC1CCCO1)C(=O)O
InChIInChI=1S/C11H18N2O5/c12-9(14)6-8(11(16)17)13-10(15)4-3-7-2-1-5-18-7/h7-8H,1-6H2,(H2,12,14)(H,13,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyLFOJGEBBDHJWLS-MQWKRIRWSA-N
MW258.27 g/mol
LogP-0.61
Rot. Bonds7

About (2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid

(2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid (PubChem CID 55230932) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
PubChem CID55230932
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)CCC1CCCO1)C(=O)O
InChIInChI=1S/C11H18N2O5/c12-9(14)6-8(11(16)17)13-10(15)4-3-7-2-1-5-18-7/h7-8H,1-6H2,(H2,12,14)(H,13,15)(H,16,17)/t7?,8-/m0/s1
InChIKeyLFOJGEBBDHJWLS-MQWKRIRWSA-N
XLogP-0.61
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
CID 43357092
(2S)-4-amino-4-oxo-2-[2-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 63716998
(2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 107821935
4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191612
4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 63246428
3-cyclopropyl-3-[3-(oxolan-2-yl)propanoylamino]propanoic acid
CID 81362728
(2R)-5-methoxy-2-[3-(oxan-2-yl)propanoylamino]-5-oxopentanoic acid
CID 107820646
N-(1,3-dihydroxypropan-2-yl)-3-(oxolan-2-yl)propanamide
CID 65312487
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
methyl 2-[3-(oxan-2-yl)propanoylamino]propanoate
CID 63953576
2-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]propanoic acid
CID 66166255
4-amino-2-[3-(cyclopropylamino)propanoylamino]-4-oxobutanoic acid
CID 61158477

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid (CID 55230932) is (2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid is NC(=O)C[C@H](NC(=O)CCC1CCCO1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid?
The InChIKey is LFOJGEBBDHJWLS-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H18N2O5/c12-9(14)6-8(11(16)17)13-10(15)4-3-7-2-1-5-18-7/h7-8H,1-6H2,(H2,12,14)(H,13,15)(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid?
(2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid has a molecular weight of 258.27 g/mol, XLogP of -0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 55230932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).