methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate

C24H28N2O6 — CID 15512172

IUPACmethyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate
SMILESC=C[C@@H](c1ccccc1)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)[C@@H](C)O
InChIInChI=1S/C24H28N2O6/c1-4-19(18-13-9-6-10-14-18)21(22(28)25-20(16(2)27)23(29)31-3)26-24(30)32-15-17-11-7-5-8-12-17/h4-14,16,19-21,27H,1,15H2,2-3H3,(H,25,28)(H,26,30)/t16-,19+,20+,21+/m1/s1
InChIKeyHJOMVONAJHWWBO-SEVLPDGMSA-N
MW440.50 g/mol
LogP2.29
Rot. Bonds10

About methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate

methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate (PubChem CID 15512172) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate
PubChem CID15512172
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate
SMILESC=C[C@@H](c1ccccc1)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)[C@@H](C)O
InChIInChI=1S/C24H28N2O6/c1-4-19(18-13-9-6-10-14-18)21(22(28)25-20(16(2)27)23(29)31-3)26-24(30)32-15-17-11-7-5-8-12-17/h4-14,16,19-21,27H,1,15H2,2-3H3,(H,25,28)(H,26,30)/t16-,19+,20+,21+/m1/s1
InChIKeyHJOMVONAJHWWBO-SEVLPDGMSA-N
XLogP2.29
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate with MolForge

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Related Compounds

(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 124836090
methyl 3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 3745904
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate (CID 15512172) is methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate is C=C[C@@H](c1ccccc1)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate?
The InChIKey is HJOMVONAJHWWBO-SEVLPDGMSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-4-19(18-13-9-6-10-14-18)21(22(28)25-20(16(2)27)23(29)31-3)26-24(30)32-15-17-11-7-5-8-12-17/h4-14,16,19-21,27H,1,15H2,2-3H3,(H,25,28)(H,26,30)/t16-,19+,20+,21+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate?
methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate has a molecular weight of 440.50 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-[[(2S,3S)-3-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoyl]amino]butanoate is sourced from PubChem (CID 15512172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).