ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C19H26N2O7 — CID 102461717

IUPACethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)OCC
InChIInChI=1S/C19H26N2O7/c1-3-26-16(22)11-10-15(18(24)20-12-17(23)27-4-2)21-19(25)28-13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,20,24)(H,21,25)/t15-/m0/s1
InChIKeyLGHFPCRELJGNPE-HNNXBMFYSA-N
MW394.42 g/mol
LogP1.30
Rot. Bonds11

About ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 102461717) has the molecular formula C19H26N2O7 and a molecular weight of 394.42 g/mol. Its IUPAC name is ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID102461717
Molecular FormulaC19H26N2O7
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Nameethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)OCC
InChIInChI=1S/C19H26N2O7/c1-3-26-16(22)11-10-15(18(24)20-12-17(23)27-4-2)21-19(25)28-13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,20,24)(H,21,25)/t15-/m0/s1
InChIKeyLGHFPCRELJGNPE-HNNXBMFYSA-N
XLogP1.30
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 170561260
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485
ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate
CID 91384110
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 145210966
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 102461717) is ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is LGHFPCRELJGNPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O7/c1-3-26-16(22)11-10-15(18(24)20-12-17(23)27-4-2)21-19(25)28-13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,20,24)(H,21,25)/t15-/m0/s1.
What are the key properties of ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 394.42 g/mol, XLogP of 1.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 102461717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).