Val-Ala-Leu

C14H27N3O4 — CID 44398488

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N
InChIInChI=1S/C14H27N3O4/c1-7(2)6-10(14(20)21)17-12(18)9(5)16-13(19)11(15)8(3)4/h7-11H,6,15H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,11-/m0/s1
InChIKeyUXBZYLSMYOATLH-DCAQKATOSA-N
MW301.38 g/mol
LogP-2.30
Rot. Bonds8

About Val-Ala-Leu

Val-Ala-Leu (PubChem CID 44398488) has the molecular formula C14H27N3O4 and a molecular weight of 301.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound NameVal-Ala-Leu
PubChem CID44398488
Molecular FormulaC14H27N3O4
Molecular Weight301.38 g/mol
Exact Mass301.20
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N
InChIInChI=1S/C14H27N3O4/c1-7(2)6-10(14(20)21)17-12(18)9(5)16-13(19)11(15)8(3)4/h7-11H,6,15H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,11-/m0/s1
InChIKeyUXBZYLSMYOATLH-DCAQKATOSA-N
XLogP-2.30
TPSA122.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity382

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-Acetyl-L-leucine
CID 70912
Glycyl-L-leucine
CID 92843
Ala-Val
CID 96799
N-Acetyl-D-leucine
CID 1241420
L-Leucyl-L-alanine
CID 81721
L-Alanyl-L-leucine
CID 96801
Diprotin A
CID 94701
acetyl-DL-leucine
CID 1995
L-leucyl-L-leucine
CID 76807
Alanylglutamic acid
CID 128841
Ser-Leu
CID 7015695
Ala-Ile
CID 7408079

Frequently Asked Questions

What is the IUPAC name of Val-Ala-Leu?
The IUPAC name of Val-Ala-Leu (CID 44398488) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for Val-Ala-Leu?
The canonical SMILES for Val-Ala-Leu is C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N.
What is the InChIKey of Val-Ala-Leu?
The InChIKey is UXBZYLSMYOATLH-DCAQKATOSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-7(2)6-10(14(20)21)17-12(18)9(5)16-13(19)11(15)8(3)4/h7-11H,6,15H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,11-/m0/s1.
What are the key properties of Val-Ala-Leu?
Val-Ala-Leu has a molecular weight of 301.38 g/mol, XLogP of -2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Val-Ala-Leu is sourced from PubChem (CID 44398488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).