8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid

C14H27N3O6 — CID 123252946

IUPAC8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid
SMILESNC(=O)NCCCC(NC(O)CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C14H27N3O6/c15-14(23)16-9-5-6-10(13(21)22)17-11(18)7-3-1-2-4-8-12(19)20/h10-11,17-18H,1-9H2,(H,19,20)(H,21,22)(H3,15,16,23)
InChIKeyPKPUYMMBPYDSGL-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.22
Rot. Bonds14

About 8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid

8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid (PubChem CID 123252946) has the molecular formula C14H27N3O6 and a molecular weight of 333.39 g/mol. Its IUPAC name is 8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid.

Molecular Properties

Compound Name8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid
PubChem CID123252946
Molecular FormulaC14H27N3O6
Molecular Weight333.39 g/mol
Exact Mass333.19
IUPAC Name8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid
SMILESNC(=O)NCCCC(NC(O)CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C14H27N3O6/c15-14(23)16-9-5-6-10(13(21)22)17-11(18)7-3-1-2-4-8-12(19)20/h10-11,17-18H,1-9H2,(H,19,20)(H,21,22)(H3,15,16,23)
InChIKeyPKPUYMMBPYDSGL-UHFFFAOYSA-N
XLogP0.22
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.39
LogP ≤ 50.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid
CID 138731438
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
CID 175784350
2-hydrazinyloctanedioic acid
CID 150661126
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
20-[[(5S)-5-carboxy-5-hydrazinylpentyl]amino]-20-oxoicosanoic acid
CID 118266936
(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714
(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
CID 22865601
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 175845382
(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid?
The IUPAC name of 8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid (CID 123252946) is 8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid.
What is the SMILES notation for 8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid?
The canonical SMILES for 8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid is NC(=O)NCCCC(NC(O)CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid?
The InChIKey is PKPUYMMBPYDSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O6/c15-14(23)16-9-5-6-10(13(21)22)17-11(18)7-3-1-2-4-8-12(19)20/h10-11,17-18H,1-9H2,(H,19,20)(H,21,22)(H3,15,16,23).
What are the key properties of 8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid?
8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid has a molecular weight of 333.39 g/mol, XLogP of 0.22, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(carbamoylamino)-1-carboxybutyl]amino]-8-hydroxyoctanoic acid is sourced from PubChem (CID 123252946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).