methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate

C13H26N2O3 — CID 15017829

IUPACmethyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)OC
InChIInChI=1S/C13H26N2O3/c1-6-9(4)11(13(17)18-5)15-12(16)10(14)7-8(2)3/h8-11H,6-7,14H2,1-5H3,(H,15,16)/t9-,10-,11-/m0/s1
InChIKeyKADHHFXWXARAPL-DCAQKATOSA-N
MW258.36 g/mol
LogP1.06
Rot. Bonds7

About methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate (PubChem CID 15017829) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate
PubChem CID15017829
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)OC
InChIInChI=1S/C13H26N2O3/c1-6-9(4)11(13(17)18-5)15-12(16)10(14)7-8(2)3/h8-11H,6-7,14H2,1-5H3,(H,15,16)/t9-,10-,11-/m0/s1
InChIKeyKADHHFXWXARAPL-DCAQKATOSA-N
XLogP1.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate 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,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22706407
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22706601
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18300641
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
(2S)-2-amino-4-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide
CID 141029386
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18222055
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702651
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid
CID 71397854

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate (CID 15017829) is methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate?
The InChIKey is KADHHFXWXARAPL-DCAQKATOSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-9(4)11(13(17)18-5)15-12(16)10(14)7-8(2)3/h8-11H,6-7,14H2,1-5H3,(H,15,16)/t9-,10-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate has a molecular weight of 258.36 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 15017829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).