Ac-Leu-Leu-Leu-al

C20H37N3O4 — CID 9864840

IUPAC(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChIInChI=1S/C20H37N3O4/c1-12(2)8-16(11-24)22-19(26)18(10-14(5)6)23-20(27)17(9-13(3)4)21-15(7)25/h11-14,16-18H,8-10H2,1-7H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
InChIKeyYOAVWEGYPJRGCF-BZSNNMDCSA-N
MW383.50 g/mol
LogP2.90
Rot. Bonds12

About Ac-Leu-Leu-Leu-al

Ac-Leu-Leu-Leu-al (PubChem CID 9864840) has the molecular formula C20H37N3O4 and a molecular weight of 383.50 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound NameAc-Leu-Leu-Leu-al
PubChem CID9864840
Molecular FormulaC20H37N3O4
Molecular Weight383.50 g/mol
Exact Mass383.28
IUPAC Name(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChIInChI=1S/C20H37N3O4/c1-12(2)8-16(11-24)22-19(26)18(10-14(5)6)23-20(27)17(9-13(3)4)21-15(7)25/h11-14,16-18H,8-10H2,1-7H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
InChIKeyYOAVWEGYPJRGCF-BZSNNMDCSA-N
XLogP2.90
TPSA104.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity503

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Leupeptin
CID 72429
Acetylleucyl-leucyl-norleucinal
CID 443118
N-acetylleucyl-leucyl-methioninal
CID 121855
(2S)-2-({5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}amino)-N-[(2S)-2-acetamido-4-methylpentanoyl]-4-methylpentanamide
CID 3033938
Leupeptin Ac-LL
CID 5284408
2-acetamido-4-methyl-N-(3-methyl-1-{[4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}butyl)pentanamide
CID 4331
Ac-Leu-Ile-Arg-al
CID 10365153
AC-Leu-val-lys-aldehyde
CID 7408462
Immunosuppressant Cyclosporin O
CID 11170764
N-Acetyl-Leucyl-Leucinal
CID 18458068
2-Acetylamino-4-methyl-pentanoic acid [1-(5-amino-1-formyl-pentylcarbamoyl)-3-methyl-butyl]-amide
CID 73345753
Acetyl-leucyl-leucyl-argininal
CID 3910

Frequently Asked Questions

What is the IUPAC name of Ac-Leu-Leu-Leu-al?
The IUPAC name of Ac-Leu-Leu-Leu-al (CID 9864840) is (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for Ac-Leu-Leu-Leu-al?
The canonical SMILES for Ac-Leu-Leu-Leu-al is CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C.
What is the InChIKey of Ac-Leu-Leu-Leu-al?
The InChIKey is YOAVWEGYPJRGCF-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-12(2)8-16(11-24)22-19(26)18(10-14(5)6)23-20(27)17(9-13(3)4)21-15(7)25/h11-14,16-18H,8-10H2,1-7H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1.
What are the key properties of Ac-Leu-Leu-Leu-al?
Ac-Leu-Leu-Leu-al has a molecular weight of 383.50 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ac-Leu-Leu-Leu-al is sourced from PubChem (CID 9864840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).