methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate

C24H26N2O5 — CID 8927874

IUPACmethyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C24H26N2O5/c1-4-15(2)20(24(30)31-3)25-21(27)19(14-16-10-6-5-7-11-16)26-22(28)17-12-8-9-13-18(17)23(26)29/h5-13,15,19-20H,4,14H2,1-3H3,(H,25,27)/t15-,19+,20+/m1/s1
InChIKeyKFJQHADEYKIWRA-XPGWFJOJSA-N
MW422.48 g/mol
LogP2.60
Rot. Bonds8

About methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate

methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate (PubChem CID 8927874) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate
PubChem CID8927874
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namemethyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C24H26N2O5/c1-4-15(2)20(24(30)31-3)25-21(27)19(14-16-10-6-5-7-11-16)26-22(28)17-12-8-9-13-18(17)23(26)29/h5-13,15,19-20H,4,14H2,1-3H3,(H,25,27)/t15-,19+,20+/m1/s1
InChIKeyKFJQHADEYKIWRA-XPGWFJOJSA-N
XLogP2.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
CID 139615150
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]propyl]-3-phenylpropanamide
CID 4158596
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate
CID 10961092
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 2591223
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)-3-phenylpropanamide
CID 2791502
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate (CID 8927874) is methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate?
The InChIKey is KFJQHADEYKIWRA-XPGWFJOJSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-15(2)20(24(30)31-3)25-21(27)19(14-16-10-6-5-7-11-16)26-22(28)17-12-8-9-13-18(17)23(26)29/h5-13,15,19-20H,4,14H2,1-3H3,(H,25,27)/t15-,19+,20+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate?
methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate has a molecular weight of 422.48 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8927874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).