ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate

C12H22N2O4 — CID 175974322

IUPACethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)[C@H](C)NC(C)=O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-6-18-12(17)10(7(2)3)14-11(16)8(4)13-9(5)15/h7-8,10H,6H2,1-5H3,(H,13,15)(H,14,16)/t8-,10+/m0/s1
InChIKeyFUHRDPBPSTULBW-WCBMZHEXSA-N
MW258.32 g/mol
LogP0.21
Rot. Bonds6

About ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate

ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate (PubChem CID 175974322) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
PubChem CID175974322
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)[C@H](C)NC(C)=O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-6-18-12(17)10(7(2)3)14-11(16)8(4)13-9(5)15/h7-8,10H,6H2,1-5H3,(H,13,15)(H,14,16)/t8-,10+/m0/s1
InChIKeyFUHRDPBPSTULBW-WCBMZHEXSA-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

ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592
ethyl (2S)-2-acetamidopropanoate
CID 11805045
2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]-3-methylpentanamide
CID 23276427
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
CID 101137791
ethoxycarbonyl 2-acetamidopropanoate
CID 54522375
2-(2-acetamidopropanoylamino)-3-methylpentanoic acid
CID 19431410
(2S)-2-acetamido-N-[(3S)-4-methyl-1,2-dioxopentan-3-yl]propanamide
CID 53343350
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 170194218
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 134738209
2-acetamido-N-[1-(methoxyamino)-1-oxopropan-2-yl]propanamide
CID 20680961

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate (CID 175974322) is ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate is CCOC(=O)[C@H](NC(=O)[C@H](C)NC(C)=O)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate?
The InChIKey is FUHRDPBPSTULBW-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-6-18-12(17)10(7(2)3)14-11(16)8(4)13-9(5)15/h7-8,10H,6H2,1-5H3,(H,13,15)(H,14,16)/t8-,10+/m0/s1.
What are the key properties of ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate?
ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate 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 ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 175974322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).