(2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid

C10H17N3O5 — CID 114005176

IUPAC(2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid
SMILESCC1(C(=O)N[C@@H](CC(N)=O)C(=O)O)COCC1N
InChIInChI=1S/C10H17N3O5/c1-10(4-18-3-6(10)11)9(17)13-5(8(15)16)2-7(12)14/h5-6H,2-4,11H2,1H3,(H2,12,14)(H,13,17)(H,15,16)/t5-,6?,10?/m0/s1
InChIKeyQUFBEXOAUHFHON-AESNQGOISA-N
MW259.26 g/mol
LogP-2.20
Rot. Bonds5

About (2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 114005176) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid
PubChem CID114005176
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name(2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid
SMILESCC1(C(=O)N[C@@H](CC(N)=O)C(=O)O)COCC1N
InChIInChI=1S/C10H17N3O5/c1-10(4-18-3-6(10)11)9(17)13-5(8(15)16)2-7(12)14/h5-6H,2-4,11H2,1H3,(H2,12,14)(H,13,17)(H,15,16)/t5-,6?,10?/m0/s1
InChIKeyQUFBEXOAUHFHON-AESNQGOISA-N
XLogP-2.20
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]pentanoic acid
CID 107565154
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-methyloxolane-3-carboxamide
CID 66249428
methyl (2S)-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]propanoate
CID 66249249
4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-3-methyloxolane-3-carboxamide
CID 79249257
4-amino-N-[2-(ethylamino)-2-oxoethyl]-3-methyloxolane-3-carboxamide
CID 66250212
4-amino-2-[(3-methyloxolan-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 113364506
4-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyloxolane-3-carboxamide
CID 114151979
4-amino-3-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]oxolane-3-carboxamide
CID 113405137
4-amino-N-(3-ethyl-2-hydroxypentyl)-3-methyloxolane-3-carboxamide
CID 106286460
(2R)-4-amino-2-[(1-aminocyclopentanecarbonyl)amino]-4-oxobutanoic acid
CID 103870336
4-amino-2-[(3,3-dimethylmorpholine-4-carbonyl)amino]-4-oxobutanoic acid
CID 61428585
4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439840

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid (CID 114005176) is (2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid is CC1(C(=O)N[C@@H](CC(N)=O)C(=O)O)COCC1N.
What is the InChIKey of (2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is QUFBEXOAUHFHON-AESNQGOISA-N. The full InChI is InChI=1S/C10H17N3O5/c1-10(4-18-3-6(10)11)9(17)13-5(8(15)16)2-7(12)14/h5-6H,2-4,11H2,1H3,(H2,12,14)(H,13,17)(H,15,16)/t5-,6?,10?/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 259.26 g/mol, XLogP of -2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-amino-3-methyloxolane-3-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 114005176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).