(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid

C14H27N3O4 — CID 22865601

IUPAC(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21)/t11-/m0/s1
InChIKeyUTBJFNKJRMDTAK-NSHDSACASA-N
MW301.39 g/mol
LogP1.36
Rot. Bonds12

About (2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid

(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid (PubChem CID 22865601) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
PubChem CID22865601
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21)/t11-/m0/s1
InChIKeyUTBJFNKJRMDTAK-NSHDSACASA-N
XLogP1.36
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
(2S)-5-[[8-(butylamino)-8-oxooctyl]amino]-2-(carbamoylamino)pentanoic acid
CID 139318625
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid (CID 22865601) is (2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid is CCCCCCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid?
The InChIKey is UTBJFNKJRMDTAK-NSHDSACASA-N. The full InChI is InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21)/t11-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid?
(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.36, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid is sourced from PubChem (CID 22865601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).