methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate

C12H22N2O4 — CID 28963903

IUPACmethyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C12H22N2O4/c1-7(2)6-10(14-9(4)15)11(16)13-8(3)12(17)18-5/h7-8,10H,6H2,1-5H3,(H,13,16)(H,14,15)/t8-,10+/m1/s1
InChIKeyFLDJWVSNEHTMKZ-SCZZXKLOSA-N
MW258.32 g/mol
LogP0.21
Rot. Bonds6

About methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate

methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate (PubChem CID 28963903) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
PubChem CID28963903
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C12H22N2O4/c1-7(2)6-10(14-9(4)15)11(16)13-8(3)12(17)18-5/h7-8,10H,6H2,1-5H3,(H,13,16)(H,14,15)/t8-,10+/m1/s1
InChIKeyFLDJWVSNEHTMKZ-SCZZXKLOSA-N
XLogP0.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate
CID 46867428
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 134738209
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate
CID 101115101
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
methyl (2R)-2-acetamidopropanoate
CID 6951031
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10034407
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 171351899
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
methyl 2-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62669479

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate (CID 28963903) is methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate?
The InChIKey is FLDJWVSNEHTMKZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(2)6-10(14-9(4)15)11(16)13-8(3)12(17)18-5/h7-8,10H,6H2,1-5H3,(H,13,16)(H,14,15)/t8-,10+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate?
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate has a molecular weight of 258.32 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 28963903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).