4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid

C13H23N3O5 — CID 82964251

IUPAC4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C13H23N3O5/c1-7(2)11(14)12(18)15-4-10(17)16(3)9-6-21-5-8(9)13(19)20/h7-9,11H,4-6,14H2,1-3H3,(H,15,18)(H,19,20)/t8?,9?,11-/m0/s1
InChIKeyQRVORDUNXQHGJR-AMUVOQDHSA-N
MW301.34 g/mol
LogP-1.36
Rot. Bonds6

About 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid

4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid (PubChem CID 82964251) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid
PubChem CID82964251
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C13H23N3O5/c1-7(2)11(14)12(18)15-4-10(17)16(3)9-6-21-5-8(9)13(19)20/h7-9,11H,4-6,14H2,1-3H3,(H,15,18)(H,19,20)/t8?,9?,11-/m0/s1
InChIKeyQRVORDUNXQHGJR-AMUVOQDHSA-N
XLogP-1.36
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[methyl-[2-(propan-2-ylamino)acetyl]amino]oxolane-3-carboxylic acid
CID 66237430
4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]oxolane-3-carboxylic acid
CID 82961331
(2S)-2-amino-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 81433975
4-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxolane-3-carboxylic acid
CID 79260757
4-[3-acetamidopropanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66235946
4-[methyl(3-methylbutan-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66267863
4-[methyl(3-methylbutan-2-yl)amino]oxolane-3-carboxylic acid
CID 66267091
(2S)-2-amino-3-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]butanamide
CID 82962339
4-[3-(ethylamino)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66235417
4-[[(2R)-2-aminopentanoyl]-methylamino]oxolane-3-carboxylic acid
CID 107570009
4-[2-(carbamoylamino)ethylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 83113561
4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66236749

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid (CID 82964251) is 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid is CC(C)[C@H](N)C(=O)NCC(=O)N(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid?
The InChIKey is QRVORDUNXQHGJR-AMUVOQDHSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-7(2)11(14)12(18)15-4-10(17)16(3)9-6-21-5-8(9)13(19)20/h7-9,11H,4-6,14H2,1-3H3,(H,15,18)(H,19,20)/t8?,9?,11-/m0/s1.
What are the key properties of 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid?
4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of -1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 82964251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).