3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid

C16H28N4O6 — CID 170450690

IUPAC3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid
SMILESCC(=O)[C@H](C)NC(=O)[C@H](C)NCCNC(=O)CNC(=O)C(C)CC(=O)O
InChIInChI=1S/C16H28N4O6/c1-9(7-14(23)24)15(25)19-8-13(22)18-6-5-17-11(3)16(26)20-10(2)12(4)21/h9-11,17H,5-8H2,1-4H3,(H,18,22)(H,19,25)(H,20,26)(H,23,24)/t9?,10-,11-/m0/s1
InChIKeySBPJYCOYKUIHEX-DVRYWGNFSA-N
MW372.42 g/mol
LogP-1.60
Rot. Bonds12

About 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid

3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid (PubChem CID 170450690) has the molecular formula C16H28N4O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid
PubChem CID170450690
Molecular FormulaC16H28N4O6
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Name3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid
SMILESCC(=O)[C@H](C)NC(=O)[C@H](C)NCCNC(=O)CNC(=O)C(C)CC(=O)O
InChIInChI=1S/C16H28N4O6/c1-9(7-14(23)24)15(25)19-8-13(22)18-6-5-17-11(3)16(26)20-10(2)12(4)21/h9-11,17H,5-8H2,1-4H3,(H,18,22)(H,19,25)(H,20,26)(H,23,24)/t9?,10-,11-/m0/s1
InChIKeySBPJYCOYKUIHEX-DVRYWGNFSA-N
XLogP-1.60
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 101151663
2-(2-acetamidoethylamino)-N-pentan-3-ylpropanamide
CID 43420238
(2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide
CID 142601016
(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 24846064
3-(2-acetamidoethylamino)butanoic acid
CID 43552761
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 58719925
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid
CID 129183093
4-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120689729
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101176077
2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid
CID 43467117

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid (CID 170450690) is 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid is CC(=O)[C@H](C)NC(=O)[C@H](C)NCCNC(=O)CNC(=O)C(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid?
The InChIKey is SBPJYCOYKUIHEX-DVRYWGNFSA-N. The full InChI is InChI=1S/C16H28N4O6/c1-9(7-14(23)24)15(25)19-8-13(22)18-6-5-17-11(3)16(26)20-10(2)12(4)21/h9-11,17H,5-8H2,1-4H3,(H,18,22)(H,19,25)(H,20,26)(H,23,24)/t9?,10-,11-/m0/s1.
What are the key properties of 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid?
3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid has a molecular weight of 372.42 g/mol, XLogP of -1.60, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid is sourced from PubChem (CID 170450690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).