2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid

C31H72N4O12 — CID 159142858

IUPAC2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid
SMILESC.C.C.C.C.C.C.C.CNC(CC(=O)O)C(=O)NC(CC(C)=O)C(=O)O.CNC(CC(=O)O)C(C)=O.CNC(CCC(=O)O)C(C)=O
InChIInChI=1S/C10H16N2O6.C7H13NO3.C6H11NO3.8CH4/c1-5(13)3-7(10(17)18)12-9(16)6(11-2)4-8(14)15;1-5(9)6(8-2)3-4-7(10)11;1-4(8)5(7-2)3-6(9)10;;;;;;;;/h6-7,11H,3-4H2,1-2H3,(H,12,16)(H,14,15)(H,17,18);6,8H,3-4H2,1-2H3,(H,10,11);5,7H,3H2,1-2H3,(H,9,10);8*1H4
InChIKeyKIHRTCQXWAZSAZ-UHFFFAOYSA-N
MW692.93 g/mol
LogP3.35
Rot. Bonds17

About 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid

2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid (PubChem CID 159142858) has the molecular formula C31H72N4O12 and a molecular weight of 692.93 g/mol. Its IUPAC name is 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid
PubChem CID159142858
Molecular FormulaC31H72N4O12
Molecular Weight692.93 g/mol
Exact Mass692.51
IUPAC Name2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid
SMILESC.C.C.C.C.C.C.C.CNC(CC(=O)O)C(=O)NC(CC(C)=O)C(=O)O.CNC(CC(=O)O)C(C)=O.CNC(CCC(=O)O)C(C)=O
InChIInChI=1S/C10H16N2O6.C7H13NO3.C6H11NO3.8CH4/c1-5(13)3-7(10(17)18)12-9(16)6(11-2)4-8(14)15;1-5(9)6(8-2)3-4-7(10)11;1-4(8)5(7-2)3-6(9)10;;;;;;;;/h6-7,11H,3-4H2,1-2H3,(H,12,16)(H,14,15)(H,17,18);6,8H,3-4H2,1-2H3,(H,10,11);5,7H,3H2,1-2H3,(H,9,10);8*1H4
InChIKeyKIHRTCQXWAZSAZ-UHFFFAOYSA-N
XLogP3.35
TPSA265.60 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.93
LogP ≤ 53.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
CID 59864038
(4S)-5-[(1-carboxy-2-formamidoethyl)amino]-4-(methylamino)-5-oxopentanoic acid
CID 166852820
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18234616
N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415565
(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
CID 175714774
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanedioic acid
CID 118551239
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18256544
2-[[4-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]butanoyl]amino]butanedioic acid
CID 22653378

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid?
The IUPAC name of 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid (CID 159142858) is 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid.
What is the SMILES notation for 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid?
The canonical SMILES for 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid is C.C.C.C.C.C.C.C.CNC(CC(=O)O)C(=O)NC(CC(C)=O)C(=O)O.CNC(CC(=O)O)C(C)=O.CNC(CCC(=O)O)C(C)=O.
What is the InChIKey of 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid?
The InChIKey is KIHRTCQXWAZSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6.C7H13NO3.C6H11NO3.8CH4/c1-5(13)3-7(10(17)18)12-9(16)6(11-2)4-8(14)15;1-5(9)6(8-2)3-4-7(10)11;1-4(8)5(7-2)3-6(9)10;;;;;;;;/h6-7,11H,3-4H2,1-2H3,(H,12,16)(H,14,15)(H,17,18);6,8H,3-4H2,1-2H3,(H,10,11);5,7H,3H2,1-2H3,(H,9,10);8*1H4.
What are the key properties of 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid?
2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid has a molecular weight of 692.93 g/mol, XLogP of 3.35, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carboxy-2-(methylamino)propanoyl]amino]-4-oxopentanoic acid;methane;4-(methylamino)-5-oxohexanoic acid;3-(methylamino)-4-oxopentanoic acid is sourced from PubChem (CID 159142858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).