(3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid

C45H81N5O16S — CID 157480234

About (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid

(3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid (PubChem CID 157480234) has the molecular formula C45H81N5O16S and a molecular weight of 980.23 g/mol. Its IUPAC name is (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 157480234
• Molecular Formula: C45H81N5O16S
• Molecular Weight: 980.23 g/mol
• Exact Mass: 979.54
• IUPAC Name: (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
• SMILES: CC(=O)[C@H](C)N.CC[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C41H72N4O15S.C4H9NO/c1-2-32(40(53)54)30-61-31-38(50)43-20-19-42-36(48)28-60-27-25-58-23-21-44-37(49)29-59-26-24-57-22-13-14-33(46)17-18-34(41(55)56)45-35(47)15-11-9-7-5-3-4-6-8-10-12-16-39(51)52;1-3(5)4(2)6/h32,34H,2-31H2,1H3,(H,42,48)(H,43,50)(H,44,49)(H,45,47)(H,51,52)(H,53,54)(H,55,56);3H,5H2,1-2H3/t32-,34-;3-/m00/s1
• InChIKey: BWBPZMLJKTZUGU-UNBBYJNCSA-N
• XLogP: 2.63
• TPSA: 325.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.23
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The IUPAC name of (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid (CID 157480234) is (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid.

What is the SMILES notation for (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The canonical SMILES for (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid is CC(=O)[C@H](C)N.CC[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The InChIKey is BWBPZMLJKTZUGU-UNBBYJNCSA-N. The full InChI is InChI=1S/C41H72N4O15S.C4H9NO/c1-2-32(40(53)54)30-61-31-38(50)43-20-19-42-36(48)28-60-27-25-58-23-21-44-37(49)29-59-26-24-57-22-13-14-33(46)17-18-34(41(55)56)45-35(47)15-11-9-7-5-3-4-6-8-10-12-16-39(51)52;1-3(5)4(2)6/h32,34H,2-31H2,1H3,(H,42,48)(H,43,50)(H,44,49)(H,45,47)(H,51,52)(H,53,54)(H,55,56);3H,5H2,1-2H3/t32-,34-;3-/m00/s1.

What are the key properties of (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

(3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid has a molecular weight of 980.23 g/mol, XLogP of 2.63, 45 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-aminobutan-2-one;14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-carboxybutyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 157480234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).