diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate

C18H22N2O5 — CID 101480653

IUPACdiethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate
SMILESC#Cc1ccc(NC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C18H22N2O5/c1-4-13-7-9-14(10-8-13)19-18(23)20-15(17(22)25-6-3)11-12-16(21)24-5-2/h1,7-10,15H,5-6,11-12H2,2-3H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyGGEMFBCMHUOLGO-HNNXBMFYSA-N
MW346.38 g/mol
LogP2.06
Rot. Bonds8

About diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate

diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate (PubChem CID 101480653) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate
PubChem CID101480653
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namediethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate
SMILESC#Cc1ccc(NC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C18H22N2O5/c1-4-13-7-9-14(10-8-13)19-18(23)20-15(17(22)25-6-3)11-12-16(21)24-5-2/h1,7-10,15H,5-6,11-12H2,2-3H3,(H2,19,20,23)/t15-/m0/s1
InChIKeyGGEMFBCMHUOLGO-HNNXBMFYSA-N
XLogP2.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
CID 101480654
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 58626510
diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
CID 172564966
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[[2-methoxy-4-(prop-2-ynylamino)benzoyl]amino]pentanedioate
CID 14730681
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate
CID 59103872
diethyl 2-anilinopentanedioate
CID 138963632
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
CID 11070049

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate (CID 101480653) is diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate is C#Cc1ccc(NC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate?
The InChIKey is GGEMFBCMHUOLGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-13-7-9-14(10-8-13)19-18(23)20-15(17(22)25-6-3)11-12-16(21)24-5-2/h1,7-10,15H,5-6,11-12H2,2-3H3,(H2,19,20,23)/t15-/m0/s1.
What are the key properties of diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate?
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate has a molecular weight of 346.38 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate is sourced from PubChem (CID 101480653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).