diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate

C24H34N2O9 — CID 15850951

IUPACdiethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H34N2O9/c1-4-32-21(28)15-13-18(22(29)33-5-2)25-20(27)14-12-19(23(30)34-6-3)26-24(31)35-16-17-10-8-7-9-11-17/h7-11,18-19H,4-6,12-16H2,1-3H3,(H,25,27)(H,26,31)/t18-,19?/m0/s1
InChIKeyDLCQUCUMUNLQLL-OYKVQYDMSA-N
MW494.54 g/mol
LogP2.02
Rot. Bonds15

About diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate

diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate (PubChem CID 15850951) has the molecular formula C24H34N2O9 and a molecular weight of 494.54 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate
PubChem CID15850951
Molecular FormulaC24H34N2O9
Molecular Weight494.54 g/mol
Exact Mass494.23
IUPAC Namediethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H34N2O9/c1-4-32-21(28)15-13-18(22(29)33-5-2)25-20(27)14-12-19(23(30)34-6-3)26-24(31)35-16-17-10-8-7-9-11-17/h7-11,18-19H,4-6,12-16H2,1-3H3,(H,25,27)(H,26,31)/t18-,19?/m0/s1
InChIKeyDLCQUCUMUNLQLL-OYKVQYDMSA-N
XLogP2.02
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate (CID 15850951) is diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate?
The InChIKey is DLCQUCUMUNLQLL-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H34N2O9/c1-4-32-21(28)15-13-18(22(29)33-5-2)25-20(27)14-12-19(23(30)34-6-3)26-24(31)35-16-17-10-8-7-9-11-17/h7-11,18-19H,4-6,12-16H2,1-3H3,(H,25,27)(H,26,31)/t18-,19?/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate?
diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate has a molecular weight of 494.54 g/mol, XLogP of 2.02, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-ethoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanedioate is sourced from PubChem (CID 15850951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).