ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate

C19H28N2O4 — CID 95782351

IUPACethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate
SMILESCCOC(=O)[C@H](NC(=O)C[C@@H](C)NC(=O)c1ccccc1)[C@@H](C)CC
InChIInChI=1S/C19H28N2O4/c1-5-13(3)17(19(24)25-6-2)21-16(22)12-14(4)20-18(23)15-10-8-7-9-11-15/h7-11,13-14,17H,5-6,12H2,1-4H3,(H,20,23)(H,21,22)/t13-,14+,17+/m0/s1
InChIKeyOXEHYNDHPDMAHU-JJRVBVJISA-N
MW348.44 g/mol
LogP2.29
Rot. Bonds9

About ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate

ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate (PubChem CID 95782351) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate
PubChem CID95782351
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate
SMILESCCOC(=O)[C@H](NC(=O)C[C@@H](C)NC(=O)c1ccccc1)[C@@H](C)CC
InChIInChI=1S/C19H28N2O4/c1-5-13(3)17(19(24)25-6-2)21-16(22)12-14(4)20-18(23)15-10-8-7-9-11-15/h7-11,13-14,17H,5-6,12H2,1-4H3,(H,20,23)(H,21,22)/t13-,14+,17+/m0/s1
InChIKeyOXEHYNDHPDMAHU-JJRVBVJISA-N
XLogP2.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

N-[4-oxo-4-(pentan-2-ylamino)butan-2-yl]benzamide
CID 24639425
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
cyanomethyl 2-benzamido-3-methylpentanoate
CID 90672841
ethyl 3-(3-benzamidobutanoylamino)benzoate
CID 46612606
N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]pentan-2-yl]benzamide
CID 173102117
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
N-[1-[[(2S)-1-aminopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 120507870
methyl 3-benzamidobutanoate
CID 10857046
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
(E)-2,3-bis[(2R)-2-benzamidopropyl]but-2-enedioic acid
CID 126483406
(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid
CID 126482935

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate?
The IUPAC name of ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate (CID 95782351) is ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate?
The canonical SMILES for ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate is CCOC(=O)[C@H](NC(=O)C[C@@H](C)NC(=O)c1ccccc1)[C@@H](C)CC.
What is the InChIKey of ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate?
The InChIKey is OXEHYNDHPDMAHU-JJRVBVJISA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-13(3)17(19(24)25-6-2)21-16(22)12-14(4)20-18(23)15-10-8-7-9-11-15/h7-11,13-14,17H,5-6,12H2,1-4H3,(H,20,23)(H,21,22)/t13-,14+,17+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate?
ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate has a molecular weight of 348.44 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-[[(3R)-3-benzamidobutanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 95782351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).