3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane

C13H27N3O4S — CID 145098343

IUPAC3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane
SMILESCC.CNC(=O)C(CN)NC(=O)C(CC(=O)O)C(C)(C)S
InChIInChI=1S/C11H21N3O4S.C2H6/c1-11(2,19)6(4-8(15)16)9(17)14-7(5-12)10(18)13-3;1-2/h6-7,19H,4-5,12H2,1-3H3,(H,13,18)(H,14,17)(H,15,16);1-2H3
InChIKeyXNJIXSMAIBBXHU-UHFFFAOYSA-N
MW321.44 g/mol
LogP0.00
Rot. Bonds7

About 3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane

3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane (PubChem CID 145098343) has the molecular formula C13H27N3O4S and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane.

Molecular Properties

Compound Name3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane
PubChem CID145098343
Molecular FormulaC13H27N3O4S
Molecular Weight321.44 g/mol
Exact Mass321.17
IUPAC Name3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane
SMILESCC.CNC(=O)C(CN)NC(=O)C(CC(=O)O)C(C)(C)S
InChIInChI=1S/C11H21N3O4S.C2H6/c1-11(2,19)6(4-8(15)16)9(17)14-7(5-12)10(18)13-3;1-2/h6-7,19H,4-5,12H2,1-3H3,(H,13,18)(H,14,17)(H,15,16);1-2H3
InChIKeyXNJIXSMAIBBXHU-UHFFFAOYSA-N
XLogP0.00
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 50.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
CID 147876224
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
2-(methylcarbamoyl)butanedioic acid
CID 163667054
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
CID 23556652
(2S)-4-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 175691848
(4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid
CID 71459508
3-amino-N-methyl-2-(methylamino)propanamide;2,3-bis(methylamino)propanoic acid;N-methyl-2,3-bis(methylamino)propanamide
CID 162000379
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-sulfanylpropanamide
CID 154978208
N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide
CID 142463784
3-[(3-amino-2-methylpropanoyl)amino]butanoic acid
CID 62670881
N-[3-amino-1-(methylamino)-1-oxopropan-2-yl]-N-formyl-3,4-dimethyl-4-sulfanylpentanamide
CID 145098328
6-amino-N-[6-amino-1-(methylamino)-1-oxohexan-2-yl]-2-methylhexanamide
CID 178053261

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane?
The IUPAC name of 3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane (CID 145098343) is 3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane.
What is the SMILES notation for 3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane?
The canonical SMILES for 3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane is CC.CNC(=O)C(CN)NC(=O)C(CC(=O)O)C(C)(C)S.
What is the InChIKey of 3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane?
The InChIKey is XNJIXSMAIBBXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S.C2H6/c1-11(2,19)6(4-8(15)16)9(17)14-7(5-12)10(18)13-3;1-2/h6-7,19H,4-5,12H2,1-3H3,(H,13,18)(H,14,17)(H,15,16);1-2H3.
What are the key properties of 3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane?
3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane has a molecular weight of 321.44 g/mol, XLogP of 0.00, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane is sourced from PubChem (CID 145098343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).