(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid

C13H23N3O7 — CID 146551255

IUPAC(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESCNCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O7/c1-14-7-3-2-4-8(11(19)20)15-13(23)16-9(12(21)22)5-6-10(17)18/h8-9,14H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H2,15,16,23)/t8?,9-/m0/s1
InChIKeyHEQMLQIDYWOZTR-GKAPJAKFSA-N
MW333.34 g/mol
LogP-0.55
Rot. Bonds12

About (2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid (PubChem CID 146551255) has the molecular formula C13H23N3O7 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
PubChem CID146551255
Molecular FormulaC13H23N3O7
Molecular Weight333.34 g/mol
Exact Mass333.15
IUPAC Name(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESCNCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O7/c1-14-7-3-2-4-8(11(19)20)15-13(23)16-9(12(21)22)5-6-10(17)18/h8-9,14H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H2,15,16,23)/t8?,9-/m0/s1
InChIKeyHEQMLQIDYWOZTR-GKAPJAKFSA-N
XLogP-0.55
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
6-(methylamino)-2-(methylcarbamoylamino)hexanoic acid
CID 20593439
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
CID 163881420
(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid
CID 162474842
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid (CID 146551255) is (2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid is CNCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is HEQMLQIDYWOZTR-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H23N3O7/c1-14-7-3-2-4-8(11(19)20)15-13(23)16-9(12(21)22)5-6-10(17)18/h8-9,14H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H2,15,16,23)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 333.34 g/mol, XLogP of -0.55, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 146551255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).