sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate

C17H25N2NaO7 — CID 23671556

IUPACsodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])[C@@H](C)CC.[Na+]
InChIInChI=1S/C17H26N2O7.Na/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2;/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11-,12-,13-;/m0./s1
InChIKeySLPRWMXYBKQCKQ-SWCKNIAISA-M
MW392.38 g/mol
LogP-4.41
Rot. Bonds8

About sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate

sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 23671556) has the molecular formula C17H25N2NaO7 and a molecular weight of 392.38 g/mol. Its IUPAC name is sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namesodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID23671556
Molecular FormulaC17H25N2NaO7
Molecular Weight392.38 g/mol
Exact Mass392.16
IUPAC Namesodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])[C@@H](C)CC.[Na+]
InChIInChI=1S/C17H26N2O7.Na/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2;/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11-,12-,13-;/m0./s1
InChIKeySLPRWMXYBKQCKQ-SWCKNIAISA-M
XLogP-4.41
TPSA128.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 5-4.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2S,3S)-3-methyl-2-[[(2S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
CID 134694139
(2S)-1-[(2S,3S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 71347488
(2R)-1-[(2S)-2-[[3-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 169180809
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18742895
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
1-ethoxycarbonylpiperidine-2-carboxylate
CID 71341440
1-[2-(carbamoylamino)-3-methylpentanoyl]piperidine-2-carboxylic acid
CID 43171082
(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 145458956
1-(2-aminoacetyl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide
CID 70338404
ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
tert-butyl N-[(2S)-1-[(2R)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 124718139
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 7289325

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate (CID 23671556) is sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])[C@@H](C)CC.[Na+].
What is the InChIKey of sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is SLPRWMXYBKQCKQ-SWCKNIAISA-M. The full InChI is InChI=1S/C17H26N2O7.Na/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2;/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11-,12-,13-;/m0./s1.
What are the key properties of sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 392.38 g/mol, XLogP of -4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-1-[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23671556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).