(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid

C12H21N3O6 — CID 82964112

IUPAC(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-6(2)10(13)11(18)14-5-8(16)15-7(12(19)20)4-9(17)21-3/h6-7,10H,4-5,13H2,1-3H3,(H,14,18)(H,15,16)(H,19,20)/t7-,10-/m0/s1
InChIKeyRCCUSIQCFRBORQ-XVKPBYJWSA-N
MW303.32 g/mol
LogP-1.78
Rot. Bonds8

About (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 82964112) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID82964112
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-6(2)10(13)11(18)14-5-8(16)15-7(12(19)20)4-9(17)21-3/h6-7,10H,4-5,13H2,1-3H3,(H,14,18)(H,15,16)(H,19,20)/t7-,10-/m0/s1
InChIKeyRCCUSIQCFRBORQ-XVKPBYJWSA-N
XLogP-1.78
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
CID 82961827
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18294270
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 163422398
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18987915
(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104965307
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 103927284
4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 25121074

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid (CID 82964112) is (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is RCCUSIQCFRBORQ-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-6(2)10(13)11(18)14-5-8(16)15-7(12(19)20)4-9(17)21-3/h6-7,10H,4-5,13H2,1-3H3,(H,14,18)(H,15,16)(H,19,20)/t7-,10-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 303.32 g/mol, XLogP of -1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 82964112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).