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

C13H23N3O8 — CID 163881420

IUPAC(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCO)C(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O8/c17-7-14-6-2-1-3-8(11(20)21)15-13(24)16-9(12(22)23)4-5-10(18)19/h8-9,14,17H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H2,15,16,24)/t8-,9-/m0/s1
InChIKeyPTNHKPQXUVLYRY-IUCAKERBSA-N
MW349.34 g/mol
LogP-1.23
Rot. Bonds13

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

(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid (PubChem CID 163881420) has the molecular formula C13H23N3O8 and a molecular weight of 349.34 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
PubChem CID163881420
Molecular FormulaC13H23N3O8
Molecular Weight349.34 g/mol
Exact Mass349.15
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCO)C(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O8/c17-7-14-6-2-1-3-8(11(20)21)15-13(24)16-9(12(22)23)4-5-10(18)19/h8-9,14,17H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H2,15,16,24)/t8-,9-/m0/s1
InChIKeyPTNHKPQXUVLYRY-IUCAKERBSA-N
XLogP-1.23
TPSA185.29 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.34
LogP ≤ 5-1.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
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-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 143671998
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid (CID 163881420) is (2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCO)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is PTNHKPQXUVLYRY-IUCAKERBSA-N. The full InChI is InChI=1S/C13H23N3O8/c17-7-14-6-2-1-3-8(11(20)21)15-13(24)16-9(12(22)23)4-5-10(18)19/h8-9,14,17H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H2,15,16,24)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 349.34 g/mol, XLogP of -1.23, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 163881420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).