(2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid

C18H36N4O4 — CID 139318625

IUPAC(2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid
SMILESCCCCNC(=O)CCCCCCCNCCC[C@H](NC(N)=O)C(=O)O
InChIInChI=1S/C18H36N4O4/c1-2-3-14-21-16(23)11-7-5-4-6-8-12-20-13-9-10-15(17(24)25)22-18(19)26/h15,20H,2-14H2,1H3,(H,21,23)(H,24,25)(H3,19,22,26)/t15-/m0/s1
InChIKeyXWBGTUCSKMKNDW-HNNXBMFYSA-N
MW372.51 g/mol
LogP1.73
Rot. Bonds17

About (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid

(2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid (PubChem CID 139318625) has the molecular formula C18H36N4O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid
PubChem CID139318625
Molecular FormulaC18H36N4O4
Molecular Weight372.51 g/mol
Exact Mass372.27
IUPAC Name(2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid
SMILESCCCCNC(=O)CCCCCCCNCCC[C@H](NC(N)=O)C(=O)O
InChIInChI=1S/C18H36N4O4/c1-2-3-14-21-16(23)11-7-5-4-6-8-12-20-13-9-10-15(17(24)25)22-18(19)26/h15,20H,2-14H2,1H3,(H,21,23)(H,24,25)(H3,19,22,26)/t15-/m0/s1
InChIKeyXWBGTUCSKMKNDW-HNNXBMFYSA-N
XLogP1.73
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714
(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
CID 22865601
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 139516786
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid (CID 139318625) is (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid is CCCCNC(=O)CCCCCCCNCCC[C@H](NC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid?
The InChIKey is XWBGTUCSKMKNDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H36N4O4/c1-2-3-14-21-16(23)11-7-5-4-6-8-12-20-13-9-10-15(17(24)25)22-18(19)26/h15,20H,2-14H2,1H3,(H,21,23)(H,24,25)(H3,19,22,26)/t15-/m0/s1.
What are the key properties of (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid?
(2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid has a molecular weight of 372.51 g/mol, XLogP of 1.73, 17 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 139318625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).