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

C15H25N3O8 — CID 118400178

IUPAC(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C15H25N3O8/c1-2-11(19)16-8-4-3-5-9(13(22)23)17-15(26)18-10(14(24)25)6-7-12(20)21/h9-10H,2-8H2,1H3,(H,16,19)(H,20,21)(H,22,23)(H,24,25)(H2,17,18,26)/t9-,10-/m0/s1
InChIKeyMXZLJMQTKWYLFQ-UWVGGRQHSA-N
MW375.38 g/mol
LogP-0.25
Rot. Bonds13

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

(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid (PubChem CID 118400178) has the molecular formula C15H25N3O8 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
PubChem CID118400178
Molecular FormulaC15H25N3O8
Molecular Weight375.38 g/mol
Exact Mass375.16
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C15H25N3O8/c1-2-11(19)16-8-4-3-5-9(13(22)23)17-15(26)18-10(14(24)25)6-7-12(20)21/h9-10H,2-8H2,1H3,(H,16,19)(H,20,21)(H,22,23)(H,24,25)(H2,17,18,26)/t9-,10-/m0/s1
InChIKeyMXZLJMQTKWYLFQ-UWVGGRQHSA-N
XLogP-0.25
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 5-0.25
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

(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
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
(2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 134198190
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
CID 163881420
2-(propanoylamino)pentanedioic acid
CID 10436353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid (CID 118400178) is (2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid is CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is MXZLJMQTKWYLFQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H25N3O8/c1-2-11(19)16-8-4-3-5-9(13(22)23)17-15(26)18-10(14(24)25)6-7-12(20)21/h9-10H,2-8H2,1H3,(H,16,19)(H,20,21)(H,22,23)(H,24,25)(H2,17,18,26)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 375.38 g/mol, XLogP of -0.25, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 118400178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).