(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid

C13H26N2O4 — CID 107840685

IUPAC(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid
SMILESCCCCCCCCNC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-2-3-4-5-6-7-9-14-13(19)15-10-8-11(16)12(17)18/h11,16H,2-10H2,1H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyXXTWHHYYARHCMG-NSHDSACASA-N
MW274.36 g/mol
LogP1.48
Rot. Bonds11

About (2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid (PubChem CID 107840685) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid
PubChem CID107840685
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid
SMILESCCCCCCCCNC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-2-3-4-5-6-7-9-14-13(19)15-10-8-11(16)12(17)18/h11,16H,2-10H2,1H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyXXTWHHYYARHCMG-NSHDSACASA-N
XLogP1.48
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.48
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

1-butyl-3-octylurea
CID 17269600
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 107837790
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
1-propyl-3-tridecylurea
CID 10934987
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091
(2S)-4-[2-(diethylamino)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 114007114
4-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107840927
2-hydroxytetradecanoic acid;titanium
CID 174290276
1-hexyl-3-(2-hydroxypropyl)urea
CID 137320550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid (CID 107840685) is (2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid is CCCCCCCCNC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid?
The InChIKey is XXTWHHYYARHCMG-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O4/c1-2-3-4-5-6-7-9-14-13(19)15-10-8-11(16)12(17)18/h11,16H,2-10H2,1H3,(H,17,18)(H2,14,15,19)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.48, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107840685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).