3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid

C13H25N3O5 — CID 122018058

IUPAC3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid
SMILESCOCCNC(=O)[C@H](CC(C)C)NC(=O)NCCC(=O)O
InChIInChI=1S/C13H25N3O5/c1-9(2)8-10(12(19)14-6-7-21-3)16-13(20)15-5-4-11(17)18/h9-10H,4-8H2,1-3H3,(H,14,19)(H,17,18)(H2,15,16,20)/t10-/m0/s1
InChIKeyLCKCKXMOXCKOBA-JTQLQIEISA-N
MW303.36 g/mol
LogP-0.06
Rot. Bonds10

About 3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid

3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid (PubChem CID 122018058) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid
PubChem CID122018058
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid
SMILESCOCCNC(=O)[C@H](CC(C)C)NC(=O)NCCC(=O)O
InChIInChI=1S/C13H25N3O5/c1-9(2)8-10(12(19)14-6-7-21-3)16-13(20)15-5-4-11(17)18/h9-10H,4-8H2,1-3H3,(H,14,19)(H,17,18)(H2,15,16,20)/t10-/m0/s1
InChIKeyLCKCKXMOXCKOBA-JTQLQIEISA-N
XLogP-0.06
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxybutan-2-ylcarbamoylamino)propanoic acid
CID 64605721
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
(2R)-5-amino-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107830441
3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 81084969
3-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405687
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
CID 65048026
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
2-methoxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]propanamide
CID 112686354
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
methyl 2-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]-4-methylpentanoate
CID 60692355
4-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoic acid
CID 5023520
(2S)-4-methyl-2-[(4-methyl-3-oxopent-4-enyl)carbamoylamino]pentanoic acid
CID 139803184

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid (CID 122018058) is 3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid is COCCNC(=O)[C@H](CC(C)C)NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is LCKCKXMOXCKOBA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25N3O5/c1-9(2)8-10(12(19)14-6-7-21-3)16-13(20)15-5-4-11(17)18/h9-10H,4-8H2,1-3H3,(H,14,19)(H,17,18)(H2,15,16,20)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid?
3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 303.36 g/mol, XLogP of -0.06, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122018058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).