ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate

C14H23N5O7 — CID 88870447

IUPACethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)N
InChIInChI=1S/C14H23N5O7/c1-4-25-14(24)10-9(26-10)13(23)19(5-8(16)20)18-12(22)7(3)17-11(21)6(2)15/h6-7,9-10H,4-5,15H2,1-3H3,(H2,16,20)(H,17,21)(H,18,22)/t6?,7?,9-,10+/m0/s1
InChIKeyWEJFPZWTBROJEK-CPTYRYLOSA-N
MW373.37 g/mol
LogP-3.49
Rot. Bonds8

About ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate

ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate (PubChem CID 88870447) has the molecular formula C14H23N5O7 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate
PubChem CID88870447
Molecular FormulaC14H23N5O7
Molecular Weight373.37 g/mol
Exact Mass373.16
IUPAC Nameethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)N
InChIInChI=1S/C14H23N5O7/c1-4-25-14(24)10-9(26-10)13(23)19(5-8(16)20)18-12(22)7(3)17-11(21)6(2)15/h6-7,9-10H,4-5,15H2,1-3H3,(H2,16,20)(H,17,21)(H,18,22)/t6?,7?,9-,10+/m0/s1
InChIKeyWEJFPZWTBROJEK-CPTYRYLOSA-N
XLogP-3.49
TPSA186.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 5-3.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 140539086
ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate
CID 88871217
2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid
CID 11294240
ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-[2-[[4,22,31-tris[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoyl]-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaen-13-yl]sulfonylamino]propanoylamino]propanoylamino]carbamoyl]oxirane-2-carboxylate
CID 140539085
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate
CID 22852087
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413
ethyl 3-[(3-amino-3-oxopropyl)-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 11621561
ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 156906454
ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
CID 157480640
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
CID 131848895
CID 131848895

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate (CID 88870447) is ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)N.
What is the InChIKey of ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate?
The InChIKey is WEJFPZWTBROJEK-CPTYRYLOSA-N. The full InChI is InChI=1S/C14H23N5O7/c1-4-25-14(24)10-9(26-10)13(23)19(5-8(16)20)18-12(22)7(3)17-11(21)6(2)15/h6-7,9-10H,4-5,15H2,1-3H3,(H2,16,20)(H,17,21)(H,18,22)/t6?,7?,9-,10+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate?
ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate has a molecular weight of 373.37 g/mol, XLogP of -3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 88870447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).