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

C16H33N3O7 — CID 144767958

IUPAC2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
SMILESC.CC.CNCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O7.C2H6.CH4/c1-14-7-3-2-4-8(11(19)20)15-13(23)16-9(12(21)22)5-6-10(17)18;1-2;/h8-9,14H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H2,15,16,23);1-2H3;1H4/t8-,9?;;/m0../s1
InChIKeyGRMAWEVCHDEOQC-NWWUXDCXSA-N
MW379.45 g/mol
LogP1.11
Rot. Bonds12

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

2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane (PubChem CID 144767958) has the molecular formula C16H33N3O7 and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
PubChem CID144767958
Molecular FormulaC16H33N3O7
Molecular Weight379.45 g/mol
Exact Mass379.23
IUPAC Name2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
SMILESC.CC.CNCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O7.C2H6.CH4/c1-14-7-3-2-4-8(11(19)20)15-13(23)16-9(12(21)22)5-6-10(17)18;1-2;/h8-9,14H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H2,15,16,23);1-2H3;1H4/t8-,9?;;/m0../s1
InChIKeyGRMAWEVCHDEOQC-NWWUXDCXSA-N
XLogP1.11
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 51.11
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

(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
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 2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane?
The IUPAC name of 2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane (CID 144767958) is 2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane.
What is the SMILES notation for 2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane?
The canonical SMILES for 2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane is C.CC.CNCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane?
The InChIKey is GRMAWEVCHDEOQC-NWWUXDCXSA-N. The full InChI is InChI=1S/C13H23N3O7.C2H6.CH4/c1-14-7-3-2-4-8(11(19)20)15-13(23)16-9(12(21)22)5-6-10(17)18;1-2;/h8-9,14H,2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H2,15,16,23);1-2H3;1H4/t8-,9?;;/m0../s1.
What are the key properties of 2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane?
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane has a molecular weight of 379.45 g/mol, XLogP of 1.11, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane is sourced from PubChem (CID 144767958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).