2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid

C12H21N3O6 — CID 82781084

IUPAC2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)C(NC(N)=O)C(C)C)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-6(2)9(15-12(13)20)10(17)14-7(11(18)19)4-5-8(16)21-3/h6-7,9H,4-5H2,1-3H3,(H,14,17)(H,18,19)(H3,13,15,20)
InChIKeyONUZNZJUPHRZHJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP-0.80
Rot. Bonds8

About 2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid

2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 82781084) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID82781084
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)C(NC(N)=O)C(C)C)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-6(2)9(15-12(13)20)10(17)14-7(11(18)19)4-5-8(16)21-3/h6-7,9H,4-5H2,1-3H3,(H,14,17)(H,18,19)(H3,13,15,20)
InChIKeyONUZNZJUPHRZHJ-UHFFFAOYSA-N
XLogP-0.80
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82786905
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 113342344
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 43357852
(2R)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906157
(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61153726
2-[(4-amino-2-methylbutanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787220
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 103930427
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18240507
methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
CID 13190103
(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824352
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005417

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 82781084) is 2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)C(NC(N)=O)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is ONUZNZJUPHRZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-6(2)9(15-12(13)20)10(17)14-7(11(18)19)4-5-8(16)21-3/h6-7,9H,4-5H2,1-3H3,(H,14,17)(H,18,19)(H3,13,15,20).
What are the key properties of 2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 303.32 g/mol, XLogP of -0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82781084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).